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2-(Trifluoromethyl)benzoic acid

Name: 2-(Trifluoromethyl)benzoic acid
Brand: ALDRICH

98%

Synonym(s):

α,α,α-Trifluoro-o-toluic acid, 2-Carboxybenzotrifluoride

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About This Item

Linear Formula:

CF₃C₆H₄CO₂H

CAS Number:

433-97-6

Molecular Weight:

190.12

Beilstein:

976984

EC Number:

207-093-9

MDL number:

MFCD00002476

UNSPSC Code:

12352100

PubChem Substance ID:

24851804

NACRES:

NA.22

Assay

98%

form

solid

bp

247 °C/753 mmHg (lit.)

mp

107-110 °C (lit.)

SMILES string

OC(=O)c1ccccc1C(F)(F)F

InChI

1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)

InChI key

FBRJYBGLCHWYOE-UHFFFAOYSA-N

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Related Categories

Organic Building Blocks

Application

2-(Trifluoromethyl)benzoic acid was used in the synthesis of 1,3,4-oxadiazole derivatives containing 2-fluoro-4-methoxy moiety. It was also used to investigate the binding of 2-pyridinone and amino acid derivative as ligands with chaperones PapD and FimC by surface plasmon resonance and ¹HNMR spectroscopy.

Pictograms

GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Precautionary Statements

P261 - P264 - P271 - P280 - P302 + P352 - P305 + P351 + P338

Hazard Classifications

Eye Irrit. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Respiratory system

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

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Use of 19F NMR spectroscopy to screen chemical libraries for ligands that bind to proteins.

Tobias Tengel et al.

Organic & biomolecular chemistry, 2(5), 725-731 (2004-02-27)

Identification of compounds from chemical libraries that bind to macromolecules by use of NMR spectroscopy has gained increasing importance during recent years. A simple methodology based on (19)F NMR spectroscopy for the screening of ligands that bind to proteins, which

Assignment of the 750 MHz 1H NMR resonances from a mixture of transacylated ester glucuronic acid conjugates with the aid of oversampling and digital filtering during acquisition.

R D Farrant et al.

Journal of pharmaceutical and biomedical analysis, 13(8), 971-977 (1995-07-01)

Many drugs containing carboxylic acid functional groups are metabolised in vivo to ester glucuronides (1-O-acyl-beta-D-glucopyranuronates) and, of these, a number show a propensity to undergo internal isomerisation via a transacylation process, causing the carboxylic acid moiety to migrate successively to

Synthesis, characterization and biological activity of some new 1,3,4-oxadiazole bearing 2-flouro-4-methoxy phenyl moiety.

B Chandrakantha et al.

European journal of medicinal chemistry, 45(3), 1206-1210 (2009-12-17)

In the present study a series of new 1,3,4-oxadiazole derivatives containing 2-fluoro-4-methoxy moiety were synthesized. These newly synthesized compounds were characterized by NMR, mass spectral, IR spectral study and also by C, H, N analyses. All the newly synthesized compounds

Studies on the metabolism of fluorinated xenobiotics in the rat using 19F-NMR and 1H-NMR spectroscopy.

F Y Ghauri et al.

Journal of pharmaceutical and biomedical analysis, 8(8-12), 939-944 (1990-01-01)

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