3-(Trifluoromethyl)benzoic acid

Name: 3-(Trifluoromethyl)benzoic acid
Brand: ALDRICH

99%

Sinónimos:

α,α,α-Trifluoro-m-toluic acid, 3-Carboxybenzotrifluoride

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Fórmula lineal:

CF₃C₆H₄CO₂H

Número CAS:

454-92-2

Peso molecular:

190.12

UNSPSC Code:

12352100

NACRES:

NA.22

PubChem Substance ID:

24851315

EC Number:

207-230-2

Beilstein/REAXYS Number:

2049239

MDL number:

MFCD00002519

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Nombre del producto

3-(Trifluoromethyl)benzoic acid, 99%

InChI key

FQXQBFUUVCDIRK-UHFFFAOYSA-N

InChI

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

SMILES string

OC(=O)c1cccc(c1)C(F)(F)F

assay

99%

form

solid

bp

238.5 °C/775 mmHg (lit.)

mp

104-106 °C (lit.)

functional group

carboxylic acid
fluoro

Quality Level

100

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Este artículo	196886	196894	193356
Sigma-Aldrich 188344 3-(Trifluoromethyl)benzoic acid	Sigma-Aldrich 196886 2-(Trifluoromethyl)benzoic acid	Sigma-Aldrich 196894 4-(Trifluoromethyl)benzoic acid	Sigma-Aldrich 193356 3-(Trifluoromethyl)phenylacetic acid
assay 99%	assay 98%	assay 98%	assay 97%
Quality Level 100	Quality Level -	Quality Level 100	Quality Level 200
bp 238.5 °C/775 mmHg (lit.)	bp 247 °C/753 mmHg (lit.)	bp -	bp -
mp 104-106 °C (lit.)	mp 107-110 °C (lit.)	mp 219-220 °C (lit.)	mp 76-79 °C (lit.)
form solid	form solid	form powder	form solid
functional group carboxylic acid	functional group carboxylic acid, fluoro	functional group carboxylic acid, fluoro	functional group carboxylic acid, fluoro

General description

pKa values of 3-(trifluoromethyl)benzoic acid in water and in methanol has been measured[1]. Solubility of 3-(trifluoromethyl)benzoic acid in dense carbon dioxide was evaluated to investigate the influence of fluorination on the solubility of organic pharmaceuticals in dense carbon dioxide[2].

Clase de almacenamiento

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

ppe

dust mask type N95 (US), Eyeshields, Gloves

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Degradation of meta-trifluoromethylbenzoate by sequential microbial and photochemical treatments.

B F Taylor et al.

FEMS microbiology letters, 110(2), 213-216 (1993-06-15)

m- and p-trifluoromethyl (TFM)-benzoates are incompletely degraded by aerobic bacteria that catabolize alkylbenzoates; biodegradation ceases after ring-fission with the accumulation of a trifluoromethyl muconate semialdehyde (2-hydroxy-6-oxo-7,7,7-trifluorohepta-2,4-dienoate, TFHOD) which is resistant to biochemical attack. A bacterium (Strain V-1), isolated from sea-water

Synthesis, antimicrobial, antioxidant, cytotoxic, antiurease and molecular docking studies of N-(3-trifluoromethyl)benzoyl-N'-aryl thiourea derivatives.

Aneela Maalik et al.

Bioorganic chemistry, 88, 102946-102946 (2019-05-06)

An irrefutable advancement has been noted for the infectious diseases caused due to ureolytic bacteria through the development of various drugs. Keeping in mind the extremely valuable synthetic utility and medicinal significance of thiourea derivatives, synthesis of new 3-trifluoromethyl benzoic

Solubility of fluorinated pharmaceuticals in dense carbon dioxide.

Laitinen A, et al.

Organic Process Research & Development, 4(5), 353-356 (2000)

Dissociation constants of neutral and charged acids in methyl alcohol. The acid strength resolution.

Rived F, et al.

Analytica Chimica Acta, 374(2), 309-324 (1998)

Bacterial metabolism of side chain fluorinated aromatics: cometabolism of 3-trifluoromethyl(TFM)-benzoate by Pseudomonas putida (arvilla) mt-2 and Rhodococcus rubropertinctus N657.

K H Engesser et al.

Archives of microbiology, 149(3), 188-197 (1988-01-01)

The TOL plasmid-encoded enzymes of the methylbenzoate pathway in Pseudomonas putida mt-2 cometabolized 3-trifluoromethyl (TFM)-benzoate. Two products, 3-TFM-1,2-dihydroxy-2-hydrobenzoate (3-TFM-DHB) and 2-hydroxy-6-oxo-7,7,7-trifluoro-hepta-2,4-dienoate (7-TFHOD) were identified chemically and by spectroscopic properties. TFM-substituted analogues of the metabolites of the methylbenzoate pathway were generally

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