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196894

Sigma-Aldrich

4-(Trifluoromethyl)benzoic acid

98%

Synonym(s):

α,α,α-Trifluoro-p-toluic acid, 4-Carboxybenzotrifluoride

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About This Item

Linear Formula:
CF3C6H4CO2H
CAS Number:
455-24-3
Molecular Weight:
190.12
Beilstein/REAXYS Number:
2049241
EC Number:
207-242-8
MDL number:
MFCD00002562
UNSPSC Code:
12352100
PubChem Substance ID:
24851805
NACRES:
NA.22

Quality Level

100

assay

98%

form

powder

mp

219-220 °C (lit.)

functional group

carboxylic acid
fluoro

SMILES string

OC(=O)c1ccc(cc1)C(F)(F)F

InChI

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

InChI key

SWKPKONEIZGROQ-UHFFFAOYSA-N

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Application

4-(Trifluoromethyl)benzoic acid was used in the synthesis of salicylanilide 4-(trifluoromethyl)benzoates via N,N′-dicyclohexylcarbodiimide coupling in dry N,N-dimethylformamide. It was used as internal standard during the ultra trace analysis of fluorinated aromatic carboxylic acids by GC/MS method.

pictograms

Exclamation mark
GHS07

signalword

Warning

Hazard Classifications

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

target_organs

Respiratory system

Storage Class

11 - Combustible Solids

wgk_germany

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Certificates of Analysis (COA)

Lot/Batch Number
MKCQ6394
MKCM6472
MKCJ9257
MKCF3900
MKBX7522V

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Fabio Ziarelli et al.
Journal of pharmaceutical and biomedical analysis, 59, 13-17 (2011-11-08)
This work shows that high resolution magic angle spinning (HR-MAS) can be used to elucidate ligand-receptor binding phenomena for mass-limited samples in liquid solution. With respect to conventional 5mm liquid-state NMR probe heads, HR-MAS allows for a considerable reduction (about
Martin Krátký et al.
Molecules (Basel, Switzerland), 17(8), 9426-9442 (2012-08-09)
Searching for novel antimicrobial agents still represents a current topic in medicinal chemistry. In this study, the synthesis and analytical data of eighteen salicylanilide esters with 4-(trifluoromethyl)benzoic acid are presented. They were assayed in vitro as potential antimycotic agents against
Ultra trace determination of fluorinated aromatic carboxylic acids in aqueous reservoir fluids by solid phase extraction in combination with negative ion chemical ionisation mass spectrometry after derivatisation with pentafluorobenzyl bromide.
Galdiga CU and Greibrokk T.
Fresenius Journal of Analytical Chemistry, 361(8), 797-802 (1998)
Total synthesis of the C-1027 chromophore core: extremely facile enediyne formation through Sml2-mediated 1,2-elimination.
Masayuki Inoue et al.
Angewandte Chemie (International ed. in English), 47(9), 1777-1779 (2008-01-24)
K H Engesser et al.
Archives of microbiology, 149(3), 198-206 (1988-01-01)
Enzymes of the p-cymene pathway in Pseudomonas putida strains cometabolized the intermediate analogue 4-trifluoromethyl(TFM)benzoate. Three products, 4-TFM-2,3-dihydro-2,3-dihydroxybenzoate, 4-TFM-2,3-dihydroxybenzoate and 2-hydroxy-6-oxo-7,7,7-trifluorohepta-2,4-dienoate (7-TFHOD) were identified chemically and by spectroscopic properties. Certain TFM-substituted analogue metabolites of the p-cymene pathway were transformed at drastically
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