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

Description

2,3,4-Trifluorobenzoic acid is a white to light yellow crystal powder with a unique chemical structure featuring three fluorine atoms at the 2nd, 3rd, and 4th positions on the benzene ring. Its Raman and FTIR spectra have been studied, providing insights into its chemical properties.

Uses

Used in Pharmaceutical Industry:
2,3,4-Trifluorobenzoic acid is used as a key intermediate in the synthesis of benzamide derivatives, which possess potential anti-cancer properties. These derivatives are being explored for their ability to target and inhibit specific cancer cell pathways, offering a promising avenue for cancer treatment development.
Used in Chemical Synthesis:
In the field of chemical synthesis, 2,3,4-trifluorobenzoic acid is utilized in the preparation of polyfluoroaryl oxazoline compounds. These compounds are known for their unique properties and potential applications in various industries, including pharmaceuticals, materials science, and agrochemicals. The presence of fluorine atoms in the molecule enhances the reactivity and stability of the resulting compounds, making them valuable for a wide range of applications.

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

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

Downstream Products

• 1018456-19-3 3,4-difluoro-2-(3,5-dichloro-2-pyridylamino)benzoic acid 
• 568599-39-3 3,4-difluoro-2-[[2-fluoro-4(trimethylsilylethynyl)phenyl]amino]benzoic Acid 
• 568597-59-1 3,4-difluoro-2-[[4-(methoxycarbonyl)-phenyl]amino]benzoic acid 
• 391211-97-5 3,4-difluoro-2-(2-fluoro-4-iodo-phenylamino)-benzoic acid 
• 144284-24-2 (2,3,4-trifluorophenyl)methanol 
• 1265226-60-5 Ru(II,II)2(O₂CPh-2,3,4-F₃)4(THF)2 
• 303175-44-2 3,4-difluoro-2-(2-chloro-4-iodophenylamino)-benzoic acid 
• 1609454-48-9 3,4-difluoro-2-(phenylamino)benzoic acid 
• 875664-52-1 2-methoxy-3,4-difluorobenzoic 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.