2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties

Melting point:

175-176°C

Boiling point:

296.0±40.0 °C(Predicted)

Density 

1.489±0.06 g/cm3(Predicted)

storage temp. 

Keep in dark place,Sealed in dry,Room Temperature

form 

powder to crystalline

pka

4.43±0.10(Predicted)

color 

White to Amber

Sensitive 

Air Sensitive

InChI

InChI=1S/C8H6F3NO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,12H2,(H,13,14)

InChIKey

NQTLZJODEOHALT-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=C(C(F)(F)F)C=C1N

CAS DataBase Reference

402-13-1(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36-36/37/38

Safety Statements 

26-36/37/39

HazardClass 

IRRITANT

HS Code 

29215900

2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID Usage And Synthesis

Chemical Properties

Light yellow solid

Synthesis

b) Synthesis of 2-amino-4-trifluoromethylbenzoic acid: 250 g of 2-nitro-4-trifluoromethylbenzoic acid (1.06 mol) was dissolved in 1 liter of ethanol and 7.5 g of 5% palladium/carbon catalyst was added. The reaction mixture was subjected to hydrogenation under hydrogen pressure of 1-2.5 bar. During the reaction, the temperature was gradually increased from 10 °C to 104 °C. After 2 h, the hydrogenation reaction was completed. Subsequently, the catalyst was removed by filtration and the solvent was evaporated under reduced pressure to give 215 g (99% yield) of a light yellow solid product with a melting point of 174-176 °C.

References

[1] Patent: WO2006/108591, 2006, A1. Location in patent: Page/Page column 10; 66
[2] Patent: US2005/124681, 2005, A1. Location in patent: Page/Page column 16
[3] Patent: WO2009/96701, 2009, A2. Location in patent: Page/Page column 28
[4] Journal of Medicinal Chemistry, 1996, vol. 39, # 5, p. 1172 - 1188
[5] Patent: WO2006/125555, 2006, A2. Location in patent: Page/Page column 96

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