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3-Nitrobenzotrifluoride structure

3-Nitrobenzotrifluoride

  • CAS:98-46-4
  • MW:191.11
  • MF:C7H4F3NO2
3-Nitrobenzotrifluoride, with the chemical formula C7H4F3NO2 and CAS registry number 98-46-4, is a compound recognized for its versatile applications in organic synthesis, particularly as a building block in the production of pharmaceuticals, agrochemicals, and dyes. This pale yellow crystalline solid, also known as 3-Nitrophenyl trifluoromethyl ether, is characterized by its nitro group attached to a benzene ring bearing three fluorine atoms. It serves as a valuable intermediate in the preparation of various organic compounds due to its reactivity and compatibility with a range of synthetic processes. 3-Nitrobenzotrifluoride has been extensively investigated for its role in the synthesis of diverse chemical compounds, contributing to advancements in the fields of medicinal chemistry, materials science, and chemical engineering. View more+
 
1. Names and Identifiers
1.1 Name
3-Nitrobenzotrifluoride
1.2 Synonyms
1-Nitro-3-(trifluoromethyl)benzene; 3-(Trifluoromethyl)-1-nitrobenzene; 3-(Trifluoromethyl)nitrobenzene; 3-Nitro-1-(trifluoromethyl)benzene; 3-Nitro-alpha,alpha,alpha-trifluorotoluene; 3-Nitrobenzotrifluor; 3-nitrotrifluoromethylbenzene; 3-NITROTRIFLUOROTOLUENE; 3-trifluoromethyl-1-nitrobenzene; 5-Nitrobenzotrifluoride; alpha,alpha,alpha-Trifluoro-3-nitrotoluene; Benzene, 1-nitro-3-(trifluoromethyl)-; EINECS 202-670-1; m-(Trifluoromethyl)nitrobenzene; MFCD00007260; m-Nitrobenzotrifluoride; m-nitrotrifluoromethylbenzene; m-nitrotrifluorotoluene; m-Nitrotrifluortoluol; m-Nitro-α,α,α-trifluorotoluene; m-Trifluoromethyl; m-trifluoromethyl nitrobenzene; m-Trifluoromethylnitrobenzene; nitro-3benzotrifluoride; nitrobenzotrifluoride; NSC 10313; Toluene, α,α,α-trifluoro-m-nitro-; USAF ma-5; WNR CXFFF; α,α,α-Trifluoro-3-nitrotoluene; α,α,α-Trifluoro-m-nitrotoluene;
1.3 CAS No.
98-46-4
1.4 CID
7386
1.5 EINECS
202-670-1
1.6 Molecular Formula
C7H4F3NO2
1.7 Inchi
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
1.8 InChkey
WHNAMGUAXHGCHH-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F
1.10 Isomers Smiles
C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F
2. Properties
2.1 Vapour pressure
6.59 (AIR= 1)
2.2 Solubility
0.4 g/L (20 ºC)
2.3 Viscosity
2.35 CENTIPOISES @ 100 °F
2.4 VaporDensity
6.59 (AIR= 1)
2.5 Appearance
3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)
2.6 Storage
Ambient temperatures.
2.7 Chemical Properties
Clear yellow liquid
2.8 Color/Form
PALE STRAW, THIN OILY LIQ
2.9 Odor
AROMATIC ODOR
2.10 Water Solubility
H2O: 0.4 g/L (20 oC);SOL IN ORGANIC SOLVENTS;
2.11 Stability
Stable under normal temperatures and pressures.
2.12 StorageTemp
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
3. Use and Manufacturing
3.1 Description

Clear yellow liquid


3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)


3-nitro-alpha,alpha,alpha-trifluorotoluene is a pale oily liquid. Insoluble in water. (NTP, 1992)

3.2 General Description
Pale oily liquid. Insoluble in water.
3.3 Methods of Manufacturing
The preparation method is to add concentrated sulfuric acid and concentrated nitric acid into the reaction flask, start stirring, add benzotrifluoride dropwise, and control the reaction temperature at about 50℃. After the dropwise addition, continue to stir and react for 2 hours, and then stand for stratification. The waste acid is removed, and the organic phase is washed with water, alkali and water to pH=7~8. The crude product contains 91% meta-body, 6.8% ortho-body and 2.0% para-site. The crude product is fractionated to obtain 3 -Trifluoromethylnitrobenzene.
3.4 Usage

Chemical intermediate for 3-aminobenzotrifluoride.

4. Safety and Handling
4.1 Fire Hazard
3-Nitrobenzotrifluoride is combustible.
4.2 DOT Emergency Guidelines
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Health: Highly toxic, may be fatal if inhaled, swallowed or absorbed through skin. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Water spray, fog or regular foam. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Use water spray; do not use straight streams. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire. For massive fire, use unmanned hose holders or monitor nozzles; if this is impossible, withdraw from area and let fire burn. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Cover with plastic sheet to prevent spreading . Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
/GUIDE 152: SUBSTANCES - TOXIC (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. /Nitrobenzotrifluorides; Nitrobenzotrifluorides, liquid; Nitrobenzotrifluorides, solid/
4.3 Safety Profile
Poison byintraperitoneal route. Moderately toxic byingestion, inhalation, and subcutaneousroutes. Combustible when exposed to heator flame. When heated to decomposition itemits very toxic fumes of Fand NOx. Seealso FLUORIDES and NITROCOMPOUNDS OF AROMATICHYDROCARBONS. 3-Nitrobenzotrifluoride Preparation Products And Raw materials Preparation Products
4.4 Report

The 3-Nitrobenzotrifluoride is a halogenated aromatic nitro compound with the formula C7H4F3NO2. The IUPAC name of this chemical is 1-nitro-3-(trifluoromethyl)benzene. With the CAS registry number 98-46-4, it is also named as m-(Trifluoromethyl)nitrobenzene. The product's categorie is aromatic hydrocarbons (substituted) & derivatives. It is clear yellow liquid which is soluble in alcohol, ether, benzene, toluene and other solvents. And this chemical is combustible and toxic. When heated to decomposition it emits very toxic fumes of F- and NOx. In addition, 3-Nitrobenzotrifluoride is used for organic synthesis. In Medicine, it is used for the synthesis of benzyl fluoride and other thiazide. Furthermore, it should be stored in a cool, dry, well-ventilated area away from incompatible substances.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.71; (6)ACD/BCF (pH 7.4): 57.71; (7)ACD/KOC (pH 5.5): 634.3; (8)ACD/KOC (pH 7.4): 634.3; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 37.77 cm3; (14)Molar Volume: 134.7 cm3; (15)Polarizability: 14.97×10-24 cm3; (16)Surface Tension: 31.7 dyne/cm; (17)Enthalpy of Vaporization: 42.11 kJ/mol; (18)Vapour Pressure: 0.409 mmHg at 25°C; (19)Exact Mass: 191.019413; (20)MonoIsotopic Mass: 191.019413; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 13; (23)Complexity: 199.

Preparation of 3-Nitrobenzotrifluoride: It is obtained by nitration of?benzotrifluoride. Added the concentrated sulfuric acid into the reaction pot, and then fuming sulfuric acid?concentrated nitric acid?are added under stirring?and cooling, heating to 40 °C, dropping trichlorotoluene, and controliing temperature at 40-45 °C.?Finished, reacting?at 50-55 °C?for 3h, cooling to room temperature, put it aside?and remove?the down acid. Added 5 times?volume ice water?to the upper layer and let stand for stratification, washing the separation of the nitro compounds with 2% sodium carbonate solution and water, then we can get the product. The yield is closed to 93%.

When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed.?And it is irritating to eyes, respiratory system and skin. Inaddition, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?After contact with skin, wash immediately with plenty of soap-suds.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?

People can use the following data to convert to the molecule structure.?
1. SMILES: FC(F)(F)c1cccc([N+]([O-])=O)c1;
2. InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 573mg/kg (573mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
mouse LC50 inhalation 880mg/m3/2H (880mg/m3) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg) ? National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 520mg/kg (520mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
rat LC50 inhalation 870mg/m3 (870mg/m3) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
rat LD50 oral 610mg/kg (610mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.

4.5 Specification

The 3-Nitrobenzotrifluoride is a halogenated aromatic nitro compound with the formula C7H4F3NO2. The IUPAC name of this chemical is 1-nitro-3-(trifluoromethyl)benzene. With the CAS registry number 98-46-4, it is also named as m-(Trifluoromethyl)nitrobenzene. The product's categorie is aromatic hydrocarbons (substituted) & derivatives. It is clear yellow liquid which is soluble in alcohol, ether, benzene, toluene and other solvents. And this chemical is combustible and toxic. When heated to decomposition it emits very toxic fumes of F- and NOx. In addition, 3-Nitrobenzotrifluoride is used for organic synthesis. In Medicine, it is used for the synthesis of benzyl fluoride and other thiazide. Furthermore, it should be stored in a cool, dry, well-ventilated area away from incompatible substances.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 57.71; (6)ACD/BCF (pH 7.4): 57.71; (7)ACD/KOC (pH 5.5): 634.3; (8)ACD/KOC (pH 7.4): 634.3; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.472; (13)Molar Refractivity: 37.77 cm3; (14)Molar Volume: 134.7 cm3; (15)Polarizability: 14.97×10-24 cm3; (16)Surface Tension: 31.7 dyne/cm; (17)Enthalpy of Vaporization: 42.11 kJ/mol; (18)Vapour Pressure: 0.409 mmHg at 25°C; (19)Exact Mass: 191.019413; (20)MonoIsotopic Mass: 191.019413; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 13; (23)Complexity: 199.

Preparation of 3-Nitrobenzotrifluoride: It is obtained by nitration of?benzotrifluoride. Added the concentrated sulfuric acid into the reaction pot, and then fuming sulfuric acid?concentrated nitric acid?are added under stirring?and cooling, heating to 40 °C, dropping trichlorotoluene, and controliing temperature at 40-45 °C.?Finished, reacting?at 50-55 °C?for 3h, cooling to room temperature, put it aside?and remove?the down acid. Added 5 times?volume ice water?to the upper layer and let stand for stratification, washing the separation of the nitro compounds with 2% sodium carbonate solution and water, then we can get the product. The yield is closed to 93%.

When you are using this chemical, please be cautious about it as the following:
It is harmful in contact with skin and if swallowed.?And it is irritating to eyes, respiratory system and skin. Inaddition, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?After contact with skin, wash immediately with plenty of soap-suds.?If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.?In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?

People can use the following data to convert to the molecule structure.?
1. SMILES: FC(F)(F)c1cccc([N+]([O-])=O)c1;
2. InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 573mg/kg (573mg/kg) AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)
Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 130, Pg. 250, 1928.
mouse LC50 inhalation 880mg/m3/2H (880mg/m3) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
mouse LD50 intraperitoneal 100mg/kg (100mg/kg) ? National Technical Information Service. Vol. AD277-689,
mouse LD50 oral 520mg/kg (520mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.
rat LC50 inhalation 870mg/m3 (870mg/m3) ? "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
rat LD50 oral 610mg/kg (610mg/kg) BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
Toksikologiya Novykh Promyshlennykh Khimicheskikh Veshchestv. Toxicology of New Industrial Chemical Substances. For English translation, see TNICS*. Vol. 10, Pg. 131, 1968.

4.6 Toxicity
Oral-rat LD50: 610 mg/kg; Oral-Mouse LD50: 520 mg/kg
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H330 Fatal if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P320 Specific treatment is urgent (see ... on this label).

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
13C NMR : in CDCl3  
1H NMR : 90 MHz in CDCl3  
IR : CCl4 solution  
IR : liquid film  
Raman : 4880 A,200 M,liquid  
Mass  
Mass spectrum (electron ionization)  
7. Synthesis Route
98-46-4Total: 34 Synthesis Route
 
98-08-8
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98-46-4
98-46-4 167 Suppliers
 
98-16-8
98-16-8 214 Suppliers
 
98-46-4
98-46-4 167 Suppliers
8. Precursor and Product
precursor:
product:
9. Computed Properties
10.Other Information
Storage Conditions
The preparation method is to add concentrated sulfuric acid and concentrated nitric acid into the reaction flask, start stirring, add benzotrifluoride dropwise, and control the reaction temperature at about 50℃. After the dropwise addition, continue to stir and react for 2 hours, and then stand for stratification. The waste acid is removed, and the organic phase is washed with water, alkali and water to pH=7~8. The crude product contains 91% meta-body, 6.8% ortho-body and 2.0% para-site. The crude product is fractionated to obtain 3 -Trifluoromethylnitrobenzene.
Experimental Properties
DISTILLATION RANGE 200.5-208.5 °C; WT/GAL 11.98 LB @ 15.5 °C
Reactive Group
Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile
A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups.
Storage features
Treasury is ventilated at low temperature and dry; stored and transported separately from oxidants and food
Fire Hazards
This compound is combustible. (NTP, 1992)|Reactive - 1st degree
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)
Personal Protective Equipment
MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves. RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with a combination filter cartridge, i.e. organic vapor/acid gas/HEPA (specific for organic vapors, HCl, acid gas, SO2 and a high efficiency particulate filter). (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. IMMEDIATELY call a hospital or poison control center even if no symptoms (such as redness or irritation) develop. IMMEDIATELY transport the victim to a hospital for treatment after washing the affected areas. INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. IMMEDIATELY call a physician and be prepared to transport the victim to a hospital even if no symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing. INGESTION: If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Generally, the induction of vomiting is NOT recommended outside of a physician's care due to the risk of aspirating the chemical into the victim's lungs. However, if the victim is conscious and not convulsing and if medical help is not readily available, consider the risk of inducing vomiting because of the high toxicity of the chemical ingested. Ipecac syrup or salt water may be used in such an emergency. IMMEDIATELY transport the victim to a hospital. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)
Production
(1977) No Data|(1979) No Data
Consumption Patterns
ESSENTIALLY 100% AS A CHEMICAL INTERMEDIATE
Manufacturing Info
Benzene, 1-nitro-3-(trifluoromethyl)-: INACTIVE
Use Classification
Fire Hazards -> Reactive - 1st degree
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12. Related Questions
How can I effectively prepare and apply 3-nitrobenzotrifluoride? This article will tell how to prepare and apply 3-nitrobenzotrifluoride to provide reference for relevant researchers. Background: 3-nitrobenzotrifluoride, molecular weight 191.1 , light yellow oil-s..
13. Realated Product Infomation
 
 
 
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