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1-Fluoro-3-nitrobenzene structure

1-Fluoro-3-nitrobenzene

  • CAS:402-67-5
  • MW:141.101
  • MF:C6H4FNO2
1-Fluoro-3-nitrobenzene, with the chemical formula C6H4FNO2 and CAS registry number 402-67-5, is a compound known for its applications in various chemical processes. This pale yellow liquid is characterized by its fluorine and nitro functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of fluorine and nitro moieties into different molecules. 1-Fluoro-3-nitrobenzene is also used as a starting material for the synthesis of pharmaceuticals, agrochemicals, and dyes. It is important to handle this compound with caution, as it is toxic and may cause skin and eye irritation. Further research is being conducted to explore its potential applications in the field of materials science and drug discovery.
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1. Names and Identifiers
1.1 Name
1-Fluoro-3-nitrobenzene
1.2 Synonyms
1-fluoro-3-nitro benzene; 3-FLUORO-1-NITROBENZENE; 3-FLUORONITROBENZENE; 3-fluoro-nitrobenzene; 3-nitrofluorobenzene; Benzene, 1-fluoro-3-nitro-; Benzene,1-fluoro-3-nitro; Benzene,1-fluoro-3-nitro-; EINECS 206-953-0; Fluoronitrobenzene2; Inter-Fluoride Nitrobenzene; meta-nitrofluorobenzene; MFCD00007196; m-fluoro-nitrobenzene; M-NITROFLUOROBENZENE;
1.3 CAS No.
402-67-5
1.4 CID
9823
1.5 EINECS
206-953-0
1.6 Molecular Formula
C6H4FNO2
1.7 Inchi
InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
1.8 InChkey
WMASLRCNNKMRFP-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC(=CC(=C1)F)[N+](=O)[O-]
1.10 Isomers Smiles
C1=CC(=CC(=C1)F)[N+](=O)[O-]
2. Properties
2.1 Appearance
green-yellow
2.2 Storage
Ambient temperatures.
2.3 Chemical Properties
clear brown liquid
2.4 Color/Form
green-yellow
2.5 Water Solubility
H2O: immiscible
2.6 StorageTemp
Inert atmosphere,2-8°C
3. Use and Manufacturing
3.1 Description

1-Fluoro-3-nitrobenzene, with the chemical formula C6H4FNO2, has the CAS number 402-67-5. It appears as a pale yellow solid with a faint odor. The basic structure of 1-Fluoro-3-nitrobenzene consists of a benzene ring with a fluorine atom and a nitro group attached to it. This compound is sparingly soluble in water. Safety information indicates that 1-Fluoro-3-nitrobenzene may cause irritation to the skin and eyes. It is important to avoid ingestion or inhalation of this chemical. In case of exposure to high temperatures, 1-Fluoro-3-nitrobenzene may emit toxic fumes. It is also considered harmful to aquatic life and should be prevented from spreading into the environment.

Applicable Fields

1-Fluoro-3-nitrobenzene finds its application in various fields:

1. Organic synthesis: It is commonly used as a building block in organic synthesis reactions. Its purpose in this field involves its ability to introduce a fluorine atom and a nitro group into organic molecules, which can modify their properties and reactivity.

2. Pharmaceutical industry: 1-Fluoro-3-nitrobenzene is utilized in the synthesis of pharmaceutical compounds. It can serve as a starting material or an intermediate in the production of drugs and active pharmaceutical ingredients.

3. Chemical research: This compound is also employed in chemical research laboratories for various purposes, such as studying reaction mechanisms or investigating the properties of organic compounds.

Mechanism of Action

The mechanism of action of 1-Fluoro-3-nitrobenzene depends on its specific application:

1. Organic synthesis: In organic synthesis, 1-Fluoro-3-nitrobenzene acts as a reagent, participating in chemical reactions to introduce fluorine and nitro groups into target molecules. This can lead to changes in the physical and chemical properties of the resulting compounds.

2. Pharmaceutical industry: In the pharmaceutical industry, 1-Fluoro-3-nitrobenzene serves as a starting material or intermediate in the synthesis of drugs. Its incorporation into the molecular structure of pharmaceutical compounds can impart specific properties or enhance their biological activity.

3. Chemical research: In chemical research, 1-Fluoro-3-nitrobenzene is used to investigate the behavior of organic compounds and study reaction mechanisms. Its presence in experiments allows researchers to observe and analyze the effects of fluorine and nitro groups on the reactivity and properties of the compounds under investigation.

Storage

Conditions: Store in a cool and dry place.

3.2 Methods of Manufacturing
It is prepared by the reaction between m-dinitrobenzene and potassium fluoride.
3.3 Usage
1-Fluoro-3-nitrobenzene is a di-substitiuted benzene derivative used for the synthesis of fluoroaromatic compounds through fluorodenitration and other pharmaceuticals. 1-Fluoro-3-nitrobenzene Preparation Products And Raw materials Preparation Products
4. Safety and Handling
4.1 Safety
Hazard Codes:T,Xi,Xn
Risk Statements:23/24/25-33-20/21/22
23/24/25:Toxic by inhalation, in contact with skin and if swallowed
33:Danger of cumulative effects
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
Safety Statements:36/37-45-36
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36:Wear suitable protective clothing
RIDADR:UN 2810 6.1/PG 2
WGK Germany:3
HazardClass:6.1
PackingGroup:III
Hazard Note:Toxic/Irritant
HS Code:29049085
4.2 Specification

clear brown liquid
Safety Statements:36/37-45-36
36/37:Wear suitable protective clothing and gloves
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
36:Wear suitable protective clothing
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

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.

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

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

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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

P311 Call a POISON CENTER/doctor/\u2026

P314 Get medical advice/attention if you feel unwell.

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. NMR Spectrum
Mass spectrum (electron ionization)  
7. Synthesis Route
402-67-5Total: 24 Synthesis Route
 
99-65-0
99-65-0
 
402-67-5
402-67-5 115 Suppliers
 
99-09-2
99-09-2 58 Suppliers
 
402-67-5
402-67-5 115 Suppliers
8. Precursor and Product
precursor:
product:
9. Computed Properties
10.Other Information
BRN
1862210
Chemical Properties
clear brown liquid
Uses
1-Fluoro-3-nitrobenzene is a di-substitiuted benzene derivative used for the synthesis of fluoroaromatic compounds through fluorodenitration and other pharmaceuticals.
Uses
1-Fluoro-3-nitrobenzene was used as an internal standard in the regiospecific silver-mediated fluorination of aryl silanes.
Storage Conditions
It is prepared by the reaction between m-dinitrobenzene and potassium fluoride.
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12. Related Questions
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13. Realated Product Infomation
 
 
 
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