Encyclopedia / Organic Intermediate / Pharmaceutical Intermediates / Organic Intermediates

4-Nitrobenzotrifluoride

CAS：402-54-0
MW:191.10737
MF：C7H4F3NO2

A thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals. View more+

Email Tweet Share

Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4-Nitrobenzotrifluoride

1.2 Synonyms: 1-Nitro-4-(trifluoromethyl)benzene; 1-Nitro-4-trifluoromethyl-benzene; 4-(Trifluoromethyl)-1-nitrobenzene; 4-(Trifluoromethyl)nitrobenzene; 4-Nitro(trifluoromethyl)benzene; 4-Nitro-1-(trifluoromethyl)benzene; 4-Nitro-alpha,alpha,alpha-trifluorotoluene~4-(Trifluoromethyl)nitrobenzene; 4-nitrobenzotrifluoride; Benzene, 1-nitro-4-(trifluoromethyl)-; nitrobenzotrifluorides; NSC 159121; p-(Trifluoromethyl)nitrobenzene; p-Nitro(trifluoromethyl)benzene; p-Nitrobenzotrifluoride; Toluene, 4-nitro-alpha,alpha,alpha-trifluoro-; Toluene, α,α,α-trifluoro-p-nitro-; α,α,α-Trifluoro-p-nitrotoluene;

View all

1.3 CAS No.: 402-54-0

1.4 CID: 9821

1.5 EINECS: 206-948-3

1.6 Molecular Formula: C7H4F3NO2

1.7 Inchi: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-3-6(4-2-5)11(12)13/h1-4H

1.8 InChkey: XKYLCLMYQDFGKO-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]

1.10 Isomers Smiles: C1=CC(=CC=C1C(F)(F)F)[N+](=O)[O-]

2. Properties

2.1 Appearance: White to yellow Crystalline Powder, Crystals or Crystalline Mass

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: colorless to light yellow liqui

2.4 Color/Form: White to yellow

2.5 Water Solubility

2.6 Stability: Stable. Incompatible with strong bases, strong oxidizing agents, strong reducing agents.

3. Use and Manufacturing

3.1 Description

colorless to light yellow liqui

P-nitrobenzotrifluoride appears as a thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.

View all

3.2 General Description: A thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.

4. Safety and Handling

4.1 Fire Hazard: 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. 4-NitrobenzotrifluorideSupplier

4.2 Safety: Safety information of 4-Nitrobenzotrifluoride (402-54-0):
Hazard Codes T+,T,Xi
Risk Statements 22-26-36/37/38
R21: Harmful in contact with skin
R22: Harmful if swallowed
R26: Very Toxic by inhalation
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements 26-28-45-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S28: After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
S45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR UN 3431 6.1/PG 2
WGK Germany 3
Hazard Note Toxic/Irritant
HazardClass 6.1
PackingGroup II

View all

4.3 Specification: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Do not ingest or inhale. Use only in a chemical fume hood.Store in a cool, dry place. Store in a tightly closed container.A thin, oily straw colored liquid with a fishlike odor. May be toxic by ingestion, inhalation and skin absorption. Insoluble in water and denser than water. Used to make other chemicals.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.

View all

4.4 Toxicity: 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.

View all

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

View all

6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Raman : 4880 A,200 M,powder

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

402-54-0Total: 51 Synthesis Route

62-23-7 285 Suppliers

402-54-0 78 Suppliers

98-08-8 100 Suppliers

402-54-0 78 Suppliers

98-46-4 167 Suppliers

384-22-5 82 Suppliers

View all

8. Precursor and Product

precursor:

351-36-0

98-08-8

946-47-4

402-14-2

455-13-0

62-23-7

455-14-1

619-50-1

636-98-6

619-78-3

product:

349-97-3

402-14-2

455-13-0

339-42-4

455-14-1

402-45-9

325-13-3

402-43-7

402-17-5

402-44-8

9. Computed Properties

Molecular Weight：191.10737g/mol
Molecular Formula：C₇H₄F₃NO₂
Compound Is Canonicalized：True
XLogP3-AA：191.01941286
Monoisotopic Mass：191.01941286
Complexity：191
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：45.8
Heavy Atom Count：：13
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBiMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAEAAAADAiBGBAwwIAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

10.Other Information

Reactive Group: Hydrocarbons, Aromatic

Reactivity Profile: Organonitrate 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.

View all

Fire Hazards: Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: 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. (ERG, 2016)

Nonfire Spill Response: Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: 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. (ERG, 2016)

View all

Personal Protective Equipment: Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: 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. (ERG, 2016)

View all

First Aid: Excerpt from ERG Guide 152 [Substances - Toxic (Combustible)]: Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves. 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 calm and warm. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. (ERG, 2016)

View all

11. Toltal 72 Suppliers View more