Description

2-Chloro-3-fluorobenzoic acid (CAS No. 102940-86-3) is a high-purity halogenated benzoic acid derivative widely utilized in pharmaceutical, agrochemical, and material science research. With the molecular formula C₇H₄ClFO₂, this compound serves as a versatile intermediate for synthesizing active pharmaceutical ingredients (APIs), ligands, and specialty chemicals. Its unique ortho-substituted chloro and fluoro groups enhance reactivity in cross-coupling reactions, carboxylation, and derivatization processes. Offered in ≥98% purity (HPLC), it is available in crystalline powder form with strict quality control (QC) via NMR, MS, and elemental analysis. Ideal for medicinal chemistry, catalysis, and organic synthesis applications.

Properties

• CAS Number: 102940-86-3
• Complexity: 163
• IUPAC Name: 2-chloro-3-fluoro-benzoic acid
• InChI: InChI=1S/C7H4ClFO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
• InChI Key: WJYAYXKXZNITAZ-UHFFFAOYSA-N
• Exact Mass: 173.9883852
• Molecular Formula: C7H4ClFO2
• Molecular Weight: 174.55
• SMILES: C1=CC(=C(C(=C1)F)Cl)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 173.9883852
• Synonyms: 2-Chloro-3-fluorobenzoic acid, 102940-86-3, DTXSID30307155, DTXCID60258282, 630-225-5, MFCD00973903, 2-Chloro-3-fluorobenzoicacid, Benzoic acid, 2-chloro-3-fluoro-, 2-chloro-3-fluoro-benzoic acid, NSC190300, SCHEMBL333947, 3-Fluoro-2-chlorobenzoic acid, SCHEMBL4230720, SCHEMBL4442608, SCHEMBL6101159, BBL100739, CL8034, SBB063452, STL554533, 2-chloranyl-3-fluoranyl-benzoic acid, AKOS005145855, AC-3927, CS-W017481, FC64190, NSC-190300, PS-8624, SY019211, DB-006043, C2128, EN300-84945, A802346, Z1201620734

2-Chloro-3-fluorobenzoic acid is primarily employed as a building block in pharmaceutical research for designing kinase inhibitors and antimicrobial agents. Its halogenated structure facilitates Suzuki-Miyaura and Buchwald-Hartwig couplings in drug discovery. Additionally, it serves as a precursor for liquid crystal materials and agrochemical intermediates. Researchers also exploit its carboxyl group for peptide mimetics and metal-organic framework (MOF) synthesis.

Safety and Hazards

GHS Hazard Statements

• H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (90%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (10%)
• Skin Irrit. 2 (90%)
• Eye Irrit. 2 (90%)
• STOT SE 3 (80%)

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