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Merck

188344

3-(Trifluoromethyl)benzoic acid

99%

Synonym(s):

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

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10 G

R 736.96

R 736.96

List PriceR 752.00
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About This Item

Linear Formula:
CF3C6H4CO2H
CAS Number:
454-92-2
Molecular Weight:
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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Product Name

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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1 of 4

This Item
196886196894233021
3-(Trifluoromethyl)benzoic acid 99%

Sigma-Aldrich

188344

3-(Trifluoromethyl)benzoic acid

2-(Trifluoromethyl)benzoic acid 98%

Sigma-Aldrich

196886

2-(Trifluoromethyl)benzoic acid

4-(Trifluoromethyl)benzoic acid 98%

Sigma-Aldrich

196894

4-(Trifluoromethyl)benzoic acid

4-(Trifluoromethyl)phenylacetic acid 97%

Sigma-Aldrich

233021

4-(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

82-85 °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].

Storage Class

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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Certificates of Analysis (COA)

Lot/Batch Number
SDBB2614
STBJ6142
STBG3157V
STBG1274V
U21643

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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
S A Selifonov et al.
Biochemical and biophysical research communications, 213(3), 759-767 (1995-08-24)
Pseudomonas aeruginosa strain 142 oxidizes 2-halobenzoates via a multicomponent oxygenase (V. Romanov and R.P. Hausinger, J. Bacteriol., 1994, 176(11), 3368-3374). The intermediacy of a highly unstable cis-diol in the reaction has been proposed. Direct evidence for this is currently lacking
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
Solubility of fluorinated pharmaceuticals in dense carbon dioxide.
Laitinen A, et al.
Organic Process Research & Development, 4(5), 353-356 (2000)
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
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