778-94-9

Basic information

• Product Name: 2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE
• Synonyms: Benzonitrile, 2-nitro-4-(trifluoromethyl)-;4-CYANO-3-NITROBENZOTRIFLUORIDE;2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE;BUTTPARK 32\10-73;2-Nitro-4-fluoromethylbenzonitrile;2-Nitro-4-trifluoromethylbenzotrile;4-Cyano-3-nitrobenzotrifluoride 99%;4-Cyano-3-nitrobenzotrifluoride99%
• CAS NO: 778-94-9
• Molecular Formula: C₈H₃F₃N₂O₂
• Molecular Weight: 216.12
• EINECS: 212-298-1
• Product Categories: C8 to C9;Cyanides/Nitriles;Nitrogen Compounds
• Mol File: 778-94-9.mol
• Article Data: 23

Chemical Properties

• Melting Point: 44-47 °C(lit.)
• Boiling Point: 156-158 °C18 mm Hg(lit.)
• Flash Point: >230 °F
• Appearance: yellow crystalline chunks
• Density: 1.5604 (estimate)
• Storage Temp.: Sealed in dry,Room Temperature
• BRN: 1882259
• CAS DataBase Reference: 2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE(CAS DataBase Reference)
• NIST Chemistry Reference: 2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE(778-94-9)
• EPA Substance Registry System: 2-NITRO-4-(TRIFLUOROMETHYL)BENZONITRILE(778-94-9)

Safety Data

• Hazard Codes: Xi,T,Xn
• Statements: 36/37/38-20/21/22-36/38
• Safety Statements: 26-36-36/37/39-36/37
• RIDADR: 3276
• WGK Germany: 3
• HazardClass: 6.1
• PackingGroup: III
• Hazardous Substances Data: 778-94-9(Hazardous Substances Data)

Usage

Chemical Properties

yellow crystalline chunks

Uses

2-Nitro-4-(trifluoromethyl)benzonitrile was used in the preparation of 2-nitro-4-(trifluoromethyl)benzaldehyde.

InChI:InChI=1/Ca.FH/h;1H/q+2;/p-1

Upstream product

• 143-33-9 sodium cyanide 
• 400-98-6 4-trifluoromethyl-2-nitroaniline 
• 98-46-4 3-trifluoromethylnitrobenzene 
• 13435-20-6 tetraethylammoniumcyanide 
• 121-17-5 2-chloro-3-nitro-5-trifluoromethylbenzene 
• 336866-07-0 bis(2-hydroxy-1,1,2-trimethylpropyl)cyanoboronate 
• 544-92-3 copper(I) cyanide 
• 367-86-2 1-fluoro-2-nitro-4-trifluoromethyl-benzene 
• 349-03-1 1-bromo-4-trifluoromethyl-2-nitrobenzene 
• 151-50-8 potassium cyanide 
• 872-50-4 1-methyl-pyrrolidin-2-one 
• 109466-87-7 4-(trifluoromethyl)-2-nitrobenzaldehyde 
• 109466-86-6 4-(trifluoromethyl)-2-nitrobenzaldehyde oxime 
• 320-94-5 2-nitro-4-trifluoromethylbenzoic acid 

Downstream Products

• 320-94-5 2-nitro-4-trifluoromethylbenzoic acid 
• 713-41-7 2-amino-4-(trifluoromethyl)benzamide 
• 610-29-7 2-nitroterephthalic acid 
• 109466-87-7 4-(trifluoromethyl)-2-nitrobenzaldehyde 
• 16499-58-4 7-(trifluoromethyl)quinazolin-4(3H)-one 
• 118464-74-7 2-nitro-4-trifluoromethyl-benzoic acid 3-oxo-cyclohex-1-enyl ester 
• 81108-81-8 2-nitro-4-trifluoromethyl-benzoyl chloride 
• 441786-99-8 diethyl 2-nitro-4-(trifluoromethyl)benzylidenemalonate 
• 441787-03-7 diethyl 2-ethoxy-2-(2-nitro-4-(trifluoromethyl)phenyl)ethane-1,1-dicarboxylate 
• 402-13-1 2-amino-4-trifluoromethylbenzoic acid 
• 58579-56-9 [2-nitro-4-(trifluoromethyl)phenyl]-methylamine 
• 35212-91-0 methyl 3-amino-6-(trifluoromethyl)benzo[b]thiophene-2-carboxylate 
• 22227-55-0 2-nitro-4-trifluoromethyl benzamide 
• 548785-17-7 2-ethoxy-4-trifluoromethyl-benzonitrile 

Relevant articles and documents

Conversions of aryl carboxylic acids into aryl nitriles using multiple types of Cu-mediated decarboxylative cyanation under aerobic conditions

Here, we used malononitrile or AMBN as a cyanating agent to develop efficient and practical protocols for Cu-mediated decarboxylative cyanations, under aerobic conditions, of aryl carboxylic acids bearing nitro and methoxyl substituents at the ortho position as well as of heteroaromatic carboxylic acids. These protocols involved economical methods to synthesize value-added aryl nitriles from simple and inexpensive raw materials. Further diversification of the 2-nitrobenzonitrile product was performed to highlight the practicality of the protocols. This journal is

Preparation method of 2-nitro-4-trifluoromethyl benzonitrile

The invention discloses a preparation method of 2-nitro-4-trifluoromethyl benzonitrile, and belongs to the technical field of synthesis of refined chemical intermediates. The preparation method comprises the following steps: enabling 2-nitro-4-trifluoromethyl benzaldehyde serving as a raw material to be in reaction with hydroxylamine hydrochloride and inorganic alkali in water to obtain 2-nitro-4-trifluoromethyl benzaldehyde oxime, then performing dehydration reaction on the 2-nitro-4-trifluoromethyl benzaldehyde oxime in the presence of a nickel compound catalyst to obtain the 2-nitro-4-trifluoromethyl benzonitrile. The dehydration reaction catalyst used in the preparation method is formed by compounding nickel acetate and Raney nickel, is relatively high in activity, and can improve thereaction selectivity and the product yield; as the cost is low, the production and manufacturing cost is reduced, and economic benefits are increased.

Ag/Cu-mediated decarboxylative cyanation of aryl carboxylic acids with K4Fe(CN)6 under aerobic conditions

A method for facile synthesis of aryl nitriles has been well established via Ag/Cu-mediated decarboxylative cyanation of benzoic acids with K4Fe(CN)6 under aerobic conditions. The approach of using readily accessible aryl carboxylic acids and green K4Fe(CN)6 as starting material provides a feasible alternative to previous cyanation protocols. Control experiments revealed the key role of Cu for the process and excluded the possibility of a radical mechanism for the transformation.