3-Chloro-2-fluorobenzoic acid

CAS Number 161957-55-7

Chemistry Building Blocks, Fluorinated Building Blocks, Monomers

3-Chloro-2-fluorobenzoic acid CAS 161957-55-7

A dihologenated benzoic acid building block

Serving as a precursor for ligands in applications such as liquid crystals, MOFs, APIs and ¹⁹F probe

Overview
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3-Chloro-2-fluorobenzoic acid (CAS number 161957-55-7) is derived from benzoic acid, featuring a fluoride and a chloride at 2- and 3-positions. A fluorine probe molecule is prepared from 3-chloro-2-fluorobenzoic acid and hydroxysuccinimide catalysed by N,N’-dicyclohexyl carbodiimide (DCC). The fluorine probe facilitates the identification and quantification of amino acids in metabolomics study using ¹⁹F NMR. The carboxylic acid moiety within 3-chloro-2-fluorobenzoic acid can also coordinate to metal centres, enabling the formation of ligands for metal-organic frameworks.

3-Chloro-2-fluorobenzoic acid is also used as a building block for active pharmaceutical ingredients (APIs), notably as Aurora A inhibitors. 3-Chloro-2-fluorobenzoic acid is attached to the molecular scaffold through peptide coupling chemistry with hexafluorophosphate azabenzotriazole tetramethyl uronium (HATU). The resulting products show half-maximal inhibitory concentration upto 3.5 ± 0.29 nM.

Multiple functional groups

For facile synthesis

Fluorinated benzoic acid building block

For drug discovery, liquid crystals, MOFs and biochemistry research

Worldwide shipping

Quick and reliable shipping

High purity

>98% High purity

General Information

CAS Number	161957-55-7
Chemical Formula	C₇H₄ClFO₂
Full Name	3-Chloro-2-fluorobenzoic acid
Molecular Weight	174.56 g/mol
Synonyms	2-Fluoro-3-Chlorobenzoic acid
Classification / Family	Fluorinated building blocks, Benzoic acid building blocks, Liquid crystals, Fluorine probes, MOFs, APIs

Chemical Structure

Product Details

Purity	98%
Melting Point	T_m = 177 °C – 180 °C
Appearance	White powder

MSDS Documentation

3-Chloro-2-fluorobenzoic acid MSDS Sheet

Literature and Reviews

Targeted ¹⁹F-tags to detect amino acids in complex mixtures using NMR spectroscopy, K. Montgomery et al., J. Fluor. Chem., 26, 110084(2023); DOI: 10.1016/j.jfluchem.2022.110084.
A Eu(III) metal–organic framework based on anthracenyl and alkynyl conjugation as a fluorescence probe for the selective monitoring of Fe³⁺ and TNP, Y. Zhao et al., RSC Adv., 12, 26945(2022); DOI: 10.1039/d2ra02892a.
Dielectric and electro-optic properties of cybotactic nematic phase in hydrogen-bonded liquid crystals, T. Missaoui et al., J. Mol. Liq., 304, 112726(2020); DOI: 10.1016/j.molliq.2020.112726.
Search for potent and selective Aurora A inhibitors based on general Ser/Thr kinase pharmacophore model, N. Vasilevich et al., Pharmaceuticals, 9, 19(2016); DOI: 10.3390/ph9020019.

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