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196886

Sigma-Aldrich

2-(Trifluoromethyl)benzoic acid

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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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

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315,H319,H335

Hazard Classifications

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

Target Organs

Respiratory system

Storage Class Code

11 - Combustible Solids

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)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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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
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
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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