196886
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:
Molecular Weight:
190.12
Beilstein:
976984
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Assay
98%
form
solid
bp
247 °C/753 mmHg (lit.)
mp
107-110 °C (lit.)
functional group
carboxylic acid
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.
Signal Word
Warning
Hazard Statements
Precautionary Statements
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
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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
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
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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