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402-13-1

402-13-1 Structure

402-13-1 Structure
IdentificationMore
[Name]

2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID
[CAS]

402-13-1
[Synonyms]

2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID
BUTTPARK 24\07-91
4-(trifluoromethyl)anthranilic acid
2-Amino-4-Trifluoromethylbenzo
2-AMINO-4-TRIFLUOROMETHYLBENZOIC ACID 98%
[EINECS(EC#)]

206-937-3
[Molecular Formula]

C8H6F3NO2
[MDL Number]

MFCD00519334
[Molecular Weight]

205.13
[MOL File]

402-13-1.mol
Chemical PropertiesBack Directory
[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 DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
[Hazard Codes ]

Xi
[Risk Statements ]

36-36/37/38
[Safety Statements ]

26-36/37/39
[HazardClass ]

IRRITANT
[HS Code ]

29215900
Hazard InformationBack Directory
[Chemical Properties]

Light yellow solid
[Synthesis]

2-Nitro-4-trifluoromethylbenzoic acid

320-94-5

2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID

402-13-1

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
Spectrum DetailBack Directory
[Spectrum Detail]

2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID(402-13-1)1HNMR
2-AMINO-4-(TRIFLUOROMETHYL)BENZOIC ACID(402-13-1)FT-IR
Well-known Reagent Company Product InformationBack Directory
[TCI AMERICA]

2-Amino-4-(trifluoromethyl)benzoic Acid,>97.0%(LC)(T)(402-13-1)
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