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2-(Trifluoromethyl)benzoic acid

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2-(Trifluoromethyl)benzoic acid manufacturers

2-(Trifluoromethyl)benzoic acid Basic information
Uses
Product Name:2-(Trifluoromethyl)benzoic acid
Synonyms:SODIUM HEXAFLUOROANTIMONATE(V);SODIUM ANTIMONY FLUORIDE;ANTIMONY SODIUM FLUORIDE;2-(Trifluoromethyl)benzoic;à,à,à-trifluoro-o-toluic acid;α,α,α-trifluoro-o-toluic acid;2-(Trifluoromethyl)benzoic acid 98%;2-(Trifluoromethyl)benzoicacid98%
CAS:433-97-6
MF:C8H5F3O2
MW:190.12
EINECS:207-093-9
Product Categories:Fluorine series;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;blocks;Carboxes;Acids and Derivatives;API intermediates
Mol File:433-97-6.mol
2-(Trifluoromethyl)benzoic acid Structure
2-(Trifluoromethyl)benzoic acid Chemical Properties
Melting point 107-110 °C(lit.)
Boiling point 247 °C753 mm Hg(lit.)
density 3.375 g/mL at 25 °C(lit.)
Fp 247-254°C
storage temp. Sealed in dry,Room Temperature
solubility DMSO (Slightly), Methanol (Slightly)
pka3.20±0.36(Predicted)
form Crystalline Powder
color Slightly yellow to yellow-brown
Water Solubility 4.8g/L(25 ºC)
BRN 976984
InChI1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKeyFBRJYBGLCHWYOE-UHFFFAOYSA-N
SMILESOC(=O)c1ccccc1C(F)(F)F
CAS DataBase Reference433-97-6(CAS DataBase Reference)
NIST Chemistry Reference«alpha»,«alpha»,«alpha»-Trifluoro-o-toluic acid(433-97-6)
EPA Substance Registry SystemBenzoic acid, 2-(trifluoromethyl)- (433-97-6)
Safety Information
Hazard Codes Xn,N,Xi
Risk Statements 20/22-51/53-36/37/38
Safety Statements 61-36-26
RIDADR UN 1549 6.1/PG 3
WGK Germany 2
1-10
TSCA TSCA listed
HazardClass IRRITANT
HS Code 29163990
Storage Class11 - Combustible Solids
Hazard ClassificationsEye Irrit. 2
Skin Irrit. 2
STOT SE 3
MSDS Information
ProviderLanguage
alpha,alpha,alpha-Trifluoro-o-toluic acid English
SigmaAldrich English
ACROS English
ALFA English
2-(Trifluoromethyl)benzoic acid Usage And Synthesis
Uses2-(Trifluoromethyl)benzoic Acid is used in biochemical genetics studies such as Plasmid-encoded phthalate catabolic pathway in Arthrobacter keyseri 12B.
Chemical Propertiesslightly yellow to yellow-brown crystalline powder
Uses2-(Trifluoromethyl)benzoic Acid is used in biochemical genetics studies such as Plasmid-encoded phthalate catabolic pathway in Arthrobacter keyseri 12B.
Uses2-(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.
DefinitionChEBI: A benzoic acid carrying a trifluoromethyl substituent at the 2-position.
Synthesis

In a 5L stainless steel high-pressure reactor equipped with a mixer and a thermometer, the temperature was lowered to below 5C, hydrogen fluoride and 2-trichloromethyl dichlorobenzyl were added sequentially and the mass ratio of the two was 0.2:1, and then the catalyst perfluorooctane sulfonyl fluoride was added, and the mass ratio of 2-trichloromethyl dichlorobenzyl to the catalyst was 1:0.001, and the reaction pressure was controlled to be 2.5-2.8MPa for 4 hours. The temperature was raised to 80-90C, and the reaction pressure was controlled at 2.5-2.8 MPa for 4 hours. Sampling, GC detection, the intermediate product 2-difluoromonochloromethyl dichlorobenzyl content of 0.3%. At the end of the reaction, the excess hydrogen fluoride was removed by nitrogen purging, and neutralized with aqueous potassium carbonate to pH=6-7. After standing, the product 2-trifluoromethyl dichlorobenzyl chloride was isolated with 96.6% content and 94.1% yield.
The fluorination reaction product 2-trifluoromethyl dichlorobenzyl and nitric acid were reacted to obtain the target compound 2-trifluoromethyl benzoic acid after acid hydrolysis and oxidation reaction.

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