61079-72-9

Basic information

• Product Name: 2,3,4-Trifluorobenzoic acid
• Synonyms: 2,3,4-trifluorobenzoic acid and derivatives;2,3,4-TRIFLUOROBENZOIC ACID THE DERIVATIVES;2,3,4-Trifluorobenzoic;2,3,4-Trifluorobenzoic acid 98%;2,3,4-Trifluorobenzoicacid98%;2,3,4-Trifluorobenzoic acid and the derivatives;2,3,4-Trifluorobenzoic acid ,99%;2,3,4-Trifluorobenzo
• CAS NO: 61079-72-9
• Molecular Formula: C₇H₃F₃O₂
• Molecular Weight: 176.09
• Product Categories: Fluorin-contained Benzoic acid series;FINE Chemical & INTERMEDIATES;Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts;Benzoic acid;Miscellaneous;Fluorobenzoic acids;C7;Carbonyl Compounds;Carboxylic Acids
• Mol File: 61079-72-9.mol
• Article Data: 4

Chemical Properties

• Melting Point: 140-142 °C(lit.)
• Boiling Point: 245.259 °C at 760 mmHg
• Flash Point: 102.129 °C
• Appearance: white to light yellow crystal powder
• Density: 1,404g/cm
• Vapor Pressure: 0.0155mmHg at 25°C
• Refractive Index: 1,482
• Storage Temp.: 2-8°C
• Solubility: DMSO, Methanol
• PKA: 2.87±0.10(Predicted)
• BRN: 7476020
• CAS DataBase Reference: 2,3,4-Trifluorobenzoic acid(CAS DataBase Reference)
• NIST Chemistry Reference: 2,3,4-Trifluorobenzoic acid(61079-72-9)
• EPA Substance Registry System: 2,3,4-Trifluorobenzoic acid(61079-72-9)

Safety Data

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39-36
• WGK Germany: 3
• HazardClass: IRRITANT
• Hazardous Substances Data: 61079-72-9(Hazardous Substances Data)

Usage

Chemical Properties

white to light yellow crystal powder

Uses

2,3,4-Trifluorobenzoic Acid is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds.

General Description

Raman and FTIR spectra for 2,3,4-tri-fluoro-benzoic acid has been studied.

InChI:InChI=1/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)/p-1

Upstream product

• 1583-58-0 2,4-difluoro-benzoic acid 
• 1489-53-8 1,2,3-trifluorobenzene 
• 124-38-9 carbon dioxide 
• 456-22-4 4-Fluorobenzoic acid 

Downstream Products

• 773873-68-0 methyl 2,3,4-trifluorobenzoate 
• 197520-71-1 2,3,4-trifluoro-5-nitro-benzoic acid 
• 189283-51-0 3,4-difluoro-2-hydroxybenzoic acid 
• 568597-59-1 3,4-difluoro-2-[[4-(methoxycarbonyl)-phenyl]amino]benzoic acid 
• 65-85-0 benzoic acid 
• 455-38-9 3-fluorobenzoic acid 
• 535170-23-1 ethyl 1-(5-tert-butoxycarbonylamino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylate 
• 179739-47-0 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid 
• 535170-16-2 tert-butyl 5-nitro-2,3,4-trifluorophenylcarbamate 
• 535170-19-5 tert-butyl 5-amino-2,3,4-trifluorophenylcarbamate 
• 212631-79-3 2-(2-chloro-4-iodophenylamino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide 
• 1018456-19-3 3,4-difluoro-2-(3,5-dichloro-2-pyridylamino)benzoic acid 
• 303175-44-2 3,4-difluoro-2-(2-chloro-4-iodophenylamino)-benzoic acid 
• 175968-39-5 2,3-difluoro-4-hydroxybenzoic acid 

Relevant articles and documents

INHIBITORS OF STEAROYL-COA DESATURASE

Provided herein are compounds of the formula (I): as well as pharmaceutically acceptable salts thereof, wherein the substituents are as those disclosed in the specification. These compounds, and the pharmaceutical compositions containing them, are useful for the treatment of diseases such as, for example, obesity.

Fragmentation of radical anions of polyfluorinated benzoates

A comprehensive study of the symmetry forbidden fragmentation of short-lived radical anions (RAs) has been undertaken for the complete set of polyfluorinated benzoates (C6FnH5-nCO22, n = 1-5). The decay rate constants (kc) of RAs have been determined in aqueous alkaline solution (pH 13.4) by electron photoinjection (EPI) from mercury electrodes and were found to increase dramatically from ≤3 × 103 s-1 (3-F - C6H4CO2-) to (1.2 ± 0.8) × 109 s-1 (C6F5CO2-). The regioselectivity of C-F bond cleavage in the RA fragmentation has been revealed by structure assignment of reduction products of the polyfluorinated benzoic acids by Na, K, and Zn in liquid NH3, as well as by Zn in aqueous NH3 and aqueous alkaline solutions. The kc values depend on the position of the cleaved fluorine to the CO2- group generally in the order para > ortho > meta, and to sharply increase if adjacent fluorine atoms are present. The observed trends reveal that the kinetics of the RA fragmentation reaction is not controlled by the reaction thermodynamics. Semiempirical UHF/INDO calculations, the validity of which has been confirmed by ab initio ROHF/6-31+G calculations, were done to rationalize the observed trends. The reaction transition state (TS) was considered to arise from the RA's and 2*states crossing avoided due to out-of-plane deviation of the cleaving C-F bond. The satisfactory linear correlation (R = 0.96) between the model reaction energy barrier Ea and log kc has been achieved with modeling the local solvation of the CO2- group by its protonation.