Description

Methyl 3-bromo-4-fluorobenzoate (CAS No. 82702-31-6) is a high-purity aromatic ester derivative widely utilized in organic synthesis and pharmaceutical research. This compound, with the molecular formula C₈H₆BrFO₂, features both bromo and fluoro substituents on the benzoate ring, making it a versatile building block for cross-coupling reactions, such as Suzuki-Miyaura and Buchwald-Hartwig couplings. Its methyl ester group enhances solubility in common organic solvents, facilitating downstream modifications. Ideal for researchers developing novel agrochemicals, pharmaceuticals, or specialty materials, this reagent is rigorously tested for quality and consistency. Available in various quantities, it is supplied with comprehensive analytical data (GC/HPLC, NMR) to ensure reliability in sensitive applications.

Properties

• CAS Number: 82702-31-6
• Complexity: 174
• IUPAC Name: methyl 3-bromo-4-fluoro-benzoate
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
• InChI Key: JVORYGNKYAXATM-UHFFFAOYSA-N
• Exact Mass: 231.95352
• Molecular Formula: C8H6BrFO2
• Molecular Weight: 233.03
• SMILES: COC(=O)C1=CC(=C(C=C1)F)Br
• Topological: 26.3
• Monoisotopic Mass: 231.95352
• Synonyms: Methyl 3-bromo-4-fluorobenzoate, 82702-31-6, DTXSID30426936, DTXCID10377770, 617-378-3, 3-bromo-4-fluorobenzoic acid methyl ester, 3-BROMO-4-FLUORO-BENZOIC ACID METHYL ESTER, Methyl3-bromo-4-fluorobenzoate, MFCD04972915, Benzoic acid, 3-bromo-4-fluoro-, methyl ester, methyl 3-bromo-4-fluoro-benzoate, Methyl-3-bromo-4-fluoro benzoate, SCHEMBL107858, methyl-3-bromo-4-fluorobenzoate, JVORYGNKYAXATM-UHFFFAOYSA-N, SBB098032, AKOS015834199, AB21248, CS-W005915, PS-7685, SY007213, 4-fluoro-3-bromobenzoic acid methyl ester, 4-fluoro-3-bromo-benzoic acid methyl ester, DB-007665, M3018, Methyl 3-bromo-4-fluorobenzoate, AldrichCPR, EN300-188185

Application

Methyl 3-bromo-4-fluorobenzoate serves as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and fine chemicals. Its halogenated aromatic structure enables selective functionalization for drug discovery, particularly in kinase inhibitor development. The compound is also employed in material science for designing liquid crystals and polymers with tailored electronic properties. Researchers value its stability and reactivity in palladium-catalyzed transformations.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): 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 (50%): 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 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (50%)

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