4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Chemical Properties

Melting point:

49-53 °C(lit.)

Boiling point:

297.7±40.0 °C(Predicted)

Density 

1.49±0.1 g/cm3(Predicted)

Flash point:

>230 °F

storage temp. 

Sealed in dry,Room Temperature

form 

powder to crystal

color 

White to Yellow to Green

BRN 

2281014

InChI

1S/C8H3F3N2O2/c9-8(10,11)7-3-6(13(14)15)2-1-5(7)4-12/h1-3H

InChIKey

AGKQJEFSEQHGTA-UHFFFAOYSA-N

SMILES

[O-][N+](=O)c1ccc(C#N)c(c1)C(F)(F)F

CAS DataBase Reference

320-47-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,T

Risk Statements 

36/37/38

Safety Statements 

26-36

RIDADR 

3276

WGK Germany 

3

Hazard Note 

Harmful

HazardClass 

6.1

PackingGroup 

III

HS Code 

29269090

Storage Class

11 - Combustible Solids

Hazard Classifications

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

4-Nitro-2-(trifluoromethyl)benzonitrile is a benzonitrile derivative containing trifluoromethyl and nitro substituents at the 2 and 4 positions. It can be used as an electrochemical material for lithium ion battery research. In the field of organic synthesis, it is also used in the preparation of substituted phenoxyphenyl ketones, which can be further reacted to obtain substituted 1-[4-phenoxy-2-(haloalkyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanol compounds.

Synthesis

Potassium cyanide was added to an anhydrous acetonitrile solution of 2-chloro-5-iodobenzene 4-nitro-2-(trifluoromethyl)aniline at room temperature, and the mixture was heated at 60??C for 25 min. with the addition of an aqueous saturated sodium thiosulfate solution (20 ) mL), the mixture was concentrated under reduced pressure to remove most of the acetonitrile, and the aqueous phase was extracted with ethyl acetate (4 x 10 mL). The combined organics were dried over anhydrous magnesium sulfate. It was filtered and concentrated under reduced pressure to give a solid. The solid was preloaded onto silica. The residue was purified by fast column chromatography, eluting with 40 g of silica and 0-10% heptane solution with ethyl acetate. The fractions with the product were combined and evaporated to obtain the product 4-nitro-2-(trifluoromethyl)benzonitrile.

4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE(320-47-8)Related Product Information

• 4-BROMO-2-FLUOROBENZAMIDE
• 4-Bromo-2-fluoro-N-methylbenzamide
• 4-broMo-2-fluoro-3-(trifluoroMethoxy)benzonitrile
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• 2-FLUORO-N-METHYL-4-NITROBENZAMIDE
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• 4-AMINO-2-FLUOROBENZOIC ACID
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