98-46-4

Basic information

• Product Name: 3-Nitrobenzotrifluoride
• Synonyms: Nitrobenzotrifluoride;M-(TRIFLUOROMETHYL)NITROBENZENE;M-NITRO-A,A,A-TRIFLUOROTOLUENE;M-NITROBENZOTRIFLUORIDE;m-Nitrotrifluorotoluene;1,3-Nitrobenzotrifluoride;1-nitro-3-(trifluoromethyl)-benzen;1-trifluoromethyl-3-nitrobenzene
• CAS NO: 98-46-4
• Molecular Formula: C₇H₄F₃NO₂
• Molecular Weight: 191.11
• EINECS: 202-670-1
• Product Categories: Aromatic Hydrocarbons (substituted) & Derivatives
• Mol File: 98-46-4.mol
• Article Data: 63

Chemical Properties

• Melting Point: -5 °C
• Boiling Point: 200-205 °C(lit.)
• Flash Point: 190 °F
• Appearance: Clear yellow liquid
• Density: 1.436 g/mL at 25 °C(lit.)
• Vapor Pressure: 7.05E-07mmHg at 25°C
• Refractive Index: n20/D 1.472(lit.)
• Water Solubility: 0.4 g/L (20 ºC)
• BRN: 2051362
• CAS DataBase Reference: 3-Nitrobenzotrifluoride(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Nitrobenzotrifluoride(98-46-4)
• EPA Substance Registry System: 3-Nitrobenzotrifluoride(98-46-4)

Safety Data

• Hazard Codes: T+,T,Xi
• Statements: 22-26-36/37/38-52/53-21/22
• Safety Statements: 26-28-36/37-45-61-36/37/39-28A
• RIDADR: UN 2306 6.1/PG 2
• WGK Germany: 2
• RTECS: XT3500000
• TSCA: Yes
• HazardClass: 6.1
• PackingGroup: II
• Hazardous Substances Data: 98-46-4(Hazardous Substances Data)

Usage

Chemical Properties

Clear yellow liquid

General Description

Pale oily liquid. Insoluble in water.

Air & Water Reactions

Insoluble in water.

Health Hazard

ACUTE/CHRONIC HAZARDS: Toxic, also emits highly toxic fumes of NOx and fluorides when heated to decomposition.

Fire Hazard

3-Nitrobenzotrifluoride is combustible.

Safety Profile

Poison by intraperitoneal route. Moderately toxic by ingestion, inhalation, and subcutaneous routes. Combustible when exposed to heat or flame. When heated to decomposition it emits very toxic fumes of Fand NOx. See also FLUORIDES and NITRO COMPOUNDS OF AROMATIC HYDROCARBONS.

InChI:InChI=1/C11H6ClF3N2O2/c12-6-1-3-7(4-2-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)

Upstream product

• 98-08-8 α,α,α-trifluorotoluene 
• 108-31-6 maleic anhydride 
• 34526-71-1 3-(α,α,α-Trifluoromethyl)nitrobenzene radical anion 
• 100-25-4 para-dinitrobenzene 
• 598-58-3 methyl nitrate 
• 2314-97-8 iodotrifluoromethane 
• 602-60-8 9-nitroanthracene 
• 121-73-3 3-Nitrochlorobenzene 
• 88986-32-7 methyl 3-oxa-ω-fluorosulfonylperfluoropentanoate 
• 355-02-2 perfluoro(methylcyclohexane) 
• 709-58-0 1-nitro-3-(trichloromethyl)benzene 
• 873-55-2 sodium benzenesulfonate 
• 162333-02-0 1-(bromomethyl)-4-(trifluoromethyl)-2-nitrobenzene 
• 98-16-8 3-trifluoromethylaniline 

Downstream Products

• 455-24-3 4-trifluoromethylbenzoic acid 
• 1906-43-0 3-nitro-benzoic acid phenyl ester 
• 401-99-0 3,5-dinitrobenzotrifluoride 
• 588-00-1 1,2-bis(3-(trifluoromethyl)phenyl)diazene 
• 351-19-9 1,2-bis(3-(trifluoromethyl)phenyl)hydrazine 
• 98-16-8 3-trifluoromethylaniline 
• 618-95-1 methyl 3-nitrobenzoate 
• 51978-31-5 maleic anhydride 
• 34505-33-4 p-Dinitrobenzol-Monoradikalanion 
• 122947-76-6 1-Dichloromethyl-2-nitro-4-trifluoromethyl-benzene 
• 122947-75-5 2-dichloromethyl-5-nitrobenzotrifluoride 
• 122947-78-8 1-Dibromomethyl-2-nitro-4-trifluoromethyl-benzene 
• 122947-77-7 1-Dibromomethyl-4-nitro-2-trifluoromethyl-benzene 
• 139584-11-5 C₇H₄F₃NO₂*Br^(1-) 

Relevant articles and documents

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Preparation method of m-nitrobenzotrifluoride

The invention relates to a preparation method of m-nitrobenzotrifluoride. The method includes carrying out nitration reaction on trifluorotoluene, concentrated sulfuric acid and nitric acid in an organic solvent; specifically, stirring trifluorotoluene, an organic solvent and concentrated sulfuric acid under the condition that the temperature is controlled to be 30-40 DEG C, adding fuming nitric acid is dropwise, performing a heat preservation reaction for 6-10 h; after the reaction is completed, standing and performing liquid separation, adjusting the pH of an organic phase to be alkaline with an alkaline aqueous solution, performing desolvation on the organic phase, and finally performing reduced pressure distillation to obtain m-nitrotrifluorotoluene. According to the invention, dichloroethane, carbon tetrachloride and other chlorinated non-polar solvents are used as reaction solvents for nitration reaction, so violent heat release in the nitration reaction process is reduced, the reaction conditions are mild, and the safety is improved; meanwhile, the dosage of acid and the dosage of post-treatment alkali are greatly reduced, and three wastes are reduced, so that the post-treatment is simple, the product is easy to separate, the operation is simple and convenient, side reactions are few, the yield is high, the product purity is high and the process pollution is small.

NITRATION

The present invention relates to a process for preparing a nitrated compound, comprising the step of reacting a compound (A) comprising at least one substituted or unsubstituted aromatic or heteroaromatic ring, wherein said heteroaromatic ring comprises at least one heteroatom selected from the group consisting of oxygen, sulfur, phosphor, selenium and nitrogen, with a compound of formula (I) wherein Y is selected from the group consisting of hydrogen and nitro.