2-(TRIFLUOROMETHYL)BENZAMIDE Chemical Properties

Melting point:

160-164 °C (lit.)

Boiling point:

247.3±40.0 °C(Predicted)

Density 

1.335±0.06 g/cm3(Predicted)

vapor pressure 

3.466Pa at 25℃

storage temp. 

Sealed in dry,Room Temperature

form 

powder to crystal

pka

15.46±0.50(Predicted)

color 

White to Almost white

Water Solubility 

13g/L

BRN 

2616148

InChI

InChI=1S/C8H6F3NO/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H2,12,13)

InChIKey

QBAYIBZITZBSFO-UHFFFAOYSA-N

SMILES

C(N)(=O)C1=CC=CC=C1C(F)(F)F

LogP

0.68

CAS DataBase Reference

360-64-5(CAS DataBase Reference)

EPA Substance Registry System

Benzamide, 2-(trifluoromethyl)- (360-64-5)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

2924297099

MSDS

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

2-(TRIFLUOROMETHYL)BENZAMIDE Usage And Synthesis

Uses

2-(Trifluoromethyl)benzamide-D4 is an isotopic labeled intermediate for organic synthesis processes.

Synthesis

The general procedure for the synthesis of 2-(trifluoromethyl)benzamide from 2-(trifluoromethyl)benzoyl chloride is as follows: 2-(trifluoromethyl)benzoyl chloride (50 g) was added to a reaction vessel with isopropanol (400 g) and ammonia was passed into it. The reaction mixture was stirred at a temperature range of -10°C to 0°C for 3.5 hours to facilitate the reaction. Upon completion of the reaction, ammonium chloride precipitated as a precipitate and the reaction mixture was separated by filtration to obtain a filtrate. Subsequently, the filtrate was concentrated to obtain the final target product 2-(trifluoromethyl)benzamide (compound of formula I). The yield of this synthesis step was 90% and the purity of the product (as determined by HPLC) was 99%.

References

[1] Patent: WO2015/193911, 2015, A1. Location in patent: Page/Page column 7
[2] Patent: US2008/86008, 2008, A1. Location in patent: Page/Page column 10
[3] Synthetic Communications, 2010, vol. 40, # 23, p. 3538 - 3543
[4] Journal of the American Chemical Society, 1947, vol. 69, p. 2352
[5] Agricultural and Biological Chemistry, 1991, vol. 55, # 3, p. 763 - 768

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