Description

3-Bromo-5-chlorobenzoic acid (CAS No. 42860-02-6) is a high-purity halogenated benzoic acid derivative with the molecular formula C₇H₄BrClO₂. This compound is a versatile building block in organic synthesis, featuring both bromo and chloro substituents on the aromatic ring, which enhance its reactivity in cross-coupling reactions and electrophilic substitutions. With a molecular weight of 235.46 g/mol, it is a white to off-white crystalline powder, soluble in organic solvents like DMSO, methanol, and dichloromethane but poorly soluble in water. Ideal for pharmaceutical intermediates, agrochemical research, and material science applications, this reagent is rigorously tested for purity (typically ≥95% by HPLC or GC analysis) and is supplied with detailed analytical certificates. Store in a cool, dry place away from light to ensure stability.

Properties

• CAS Number: 42860-02-6
• Complexity: 163
• IUPAC Name: 3-bromo-5-chloro-benzoic acid
• InChI: InChI=1S/C7H4BrClO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChI Key: PBRRUJWXRUGGAW-UHFFFAOYSA-N
• Exact Mass: 233.90832
• Molecular Formula: C7H4BrClO2
• Molecular Weight: 235.46
• SMILES: C1=C(C=C(C=C1Cl)Br)C(=O)O
• Topological: 37.3
• Monoisotopic Mass: 233.90832
• Synonyms: 3-Bromo-5-chlorobenzoic acid, 42860-02-6, DTXSID10275020, DTXCID80226468, 630-135-6, 3-Bromo-5-ChlorobenzoicAcid, MFCD06797227, 5-bromo-3-chlorobenzoic acid, 3-bromo-5-chloro-benzoic Acid, Benzoic acid, 3-bromo-5-chloro-, 5-Chloro-3-bromobenzoic acid, SCHEMBL560354, SCHEMBL2171006, PBRRUJWXRUGGAW-UHFFFAOYSA-N, CL8073, SBB063565, AKOS015834263, AB29578, CS-W004992, PS-7659, AC-28673, SY024815, B4191, EN300-107464, Z1269235666

Application

3-Bromo-5-chlorobenzoic acid is widely used as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and specialty chemicals. Its halogenated aromatic structure makes it valuable for Suzuki-Miyaura and Buchwald-Hartwig coupling reactions in drug discovery. Researchers also employ it in the development of liquid crystals and organic electronic materials due to its electron-withdrawing properties. In agrochemical research, it serves as a precursor for herbicides and fungicides.

Safety and Hazards

GHS Hazard Statements

• H302 (37.5%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (12.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (87.5%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (87.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (12.5%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (75%): 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (37.5%)
• Skin Irrit. 2 (87.5%)
• Eye Irrit. 2 (87.5%)
• STOT SE 3 (75%)

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