Description

3-Chloro-2-fluorobenzoic acid (CAS No. 161957-55-7) is a high-purity halogenated benzoic acid derivative with the molecular formula C₇H₄ClFO₂. This fine chemical is characterized by its white to off-white crystalline powder appearance and is extensively utilized in pharmaceutical, agrochemical, and material science research. With a molecular weight of 174.56 g/mol, it exhibits excellent stability under standard laboratory conditions. The compound is supplied with comprehensive analytical documentation, including ¹H NMR, ¹³C NMR, HPLC, and mass spectrometry data to ensure superior quality for critical applications. Available in various packaging options from milligrams to kilogram quantities, it is ideal for medicinal chemistry, cross-coupling reactions, and as a building block for complex organic synthesis.

Properties

• CAS Number: 161957-55-7
• Complexity: 163
• IUPAC Name: 3-chloro-2-fluoro-benzoic acid
• InChI: InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChI Key: FCSSYEWURMTUSM-UHFFFAOYSA-N
• Exact Mass: 173.9883852
• Molecular Formula: C7H4ClFO2
• Molecular Weight: 174.55
• SMILES: C1=CC(=C(C(=C1)Cl)F)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 173.9883852
• Synonyms: 3-Chloro-2-fluorobenzoic acid, 161957-55-7, 630-303-9, fcssyewurmtusm-uhfffaoysa-n, 2-Fluoro-3-chlorobenzoic acid, Benzoic acid, 3-chloro-2-fluoro-, MFCD00042506, 3-Chloro-2-fluoro-benzoic acid, 3-Chloro-2-fluorobenzoicacid, 3-Chloro-2-fluoro Benzoic acid, NSC190683, SCHEMBL401838, SBB063445, 3-Chloro-2-fluorobenzoic acid, 98%, AKOS005255074, AB01929, AC-1904, CS-W017482, NSC-190683, PS-8620, SY014701, DB-031115, C2117, ST50407162, EN300-109406, F8880-1898, Z1203161795

Application

3-Chloro-2-fluorobenzoic acid serves as a versatile intermediate in pharmaceutical development, particularly in the synthesis of active pharmaceutical ingredients (APIs) with modified pharmacokinetic properties. Its unique halogen substitution pattern makes it valuable for creating novel heterocyclic compounds in medicinal chemistry research. The compound is also employed in material science for designing advanced polymers and liquid crystals with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (87.5%): 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 (12.5%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (87.5%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.