4-isothiocyanato-2-(trifluoroMethyl)benzonitrile Chemical Properties

Melting point:

39.0 to 43.0 °C

Boiling point:

331℃

Density 

1.31

Flash point:

154℃

storage temp. 

Inert atmosphere, 2-8°C

solubility 

Chloroform (Sparingly), DMSO (Sparingly), Methanol (Slightly)

form 

powder to lump

color 

White to Yellow to Green

Stability:

Hygroscopic, Moisture sensitive

InChI

InChI=1S/C9H3F3N2S/c10-9(11,12)8-3-7(14-5-15)2-1-6(8)4-13/h1-3H

InChIKey

TYXKOMAQTWRDCR-UHFFFAOYSA-N

SMILES

C(#N)C1=CC=C(N=C=S)C=C1C(F)(F)F

CAS DataBase Reference

143782-23-4

Safety Information

HS Code 

2929100090

4-isothiocyanato-2-(trifluoroMethyl)benzonitrile Usage And Synthesis

Uses

4-Isothiocyanoyl-2-(trifluoromethyl)benzonitrile is a reagent used to synthesize thioimidazolinone compounds and is a potential anti-prostate cancer drug. It is also used as an intermediate of enzalutamide.

Uses

4-Cyano-3-trifluoromethylphenylisothiocyanate is an reagent used in the synthesis of thioxoimidazolidinones as potential anti-prostate cancer agents.

Synthesis

4-Amino-2-trifluoromethylbenzonitrile, (2.23 g, 12 mmol) was added portionwise over15 minutes into the well-stirred heterogeneous mixture of thiophosgene (1 ml, 13 mmol) in water (22 ml) at room temperature. Stirring was continued for an additional 1 h. The reaction medium was extracted with chloroform (3 x 15 ml). The combined organic phase was dried over MgSO4 and evaporated to dryness under reduced pressure to yield desired product, 4-isothiocyanato-2-trifluoromethylbenzonitrile, (Ia), as brownish solid and was used as such for the next step (2.72 g, 11.9 mmol, 99%).

4-isothiocyanato-2-(trifluoroMethyl)benzonitrile(143782-23-4)Related Product Information

• 2,2-Dimethyl-1,3-propanediol
• FLUCYTHRINATE
• Cyfluthrin
• 2,4-DICHLOROPHENYL CHLOROTHIOFORMATE
• 3,5-DIMETHYLPHENYL CHLOROTHIOFORMATE
• PENTAFLUOROPHENYL CHLOROTHIONOFORMATE
• Phenyl chlorothionocarbonate
• CHLOROCARBONYLSULFENYL CHLORIDE
• 1,4-PHENYLENE DIISOTHIOCYANATE
• o-5,6,7,8-Tetrahydro-2-naphtylthiochloroformate
• 2-BROMO-4-FLUOROPHENYL CHLOROTHIOFORMATE
• 4-(trifluoromethoxy)phenyl chlorothioformate
• methyl 4-(chlorocarbonothioyloxy)benzoate
• 4-CHLOROPHENYL CHLOROTHIONOFORMATE
• 4-amino-2-fluoro-N-methylbenzamide
• 4-Bromo-2-fluoro-N-methylbenzamide
• 4-[1-(4-cyano-3-trifluoromethyl-phenylcarbamoyl)-1-methyl-ethylamino]-2-fluoro-N-
• Enzalutamide Impurity 7