Description

Methyl 3-bromo-2-fluorobenzoate (CAS No. 206551-41-9) is a high-purity fluorinated aromatic ester with the molecular formula C₈H₆BrFO₂. This compound is a valuable building block in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring both bromo and fluoro substituents on the benzoate ring, enables selective functionalization for advanced chemical transformations. The product is supplied as a clear to pale-yellow liquid or solid, with a purity of ≥97% (GC), ensuring consistency for sensitive applications. Proper storage under inert conditions at 2-8°C is recommended to maintain stability. Suitable for use in Suzuki couplings, nucleophilic substitutions, and other cross-coupling reactions.

Properties

• CAS Number: 206551-41-9
• Complexity: 174
• IUPAC Name: methyl 3-bromo-2-fluoro-benzoate
• InChI: InChI=1S/C8H6BrFO2/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4H,1H3
• InChI Key: ZWOFHFOFKBYRHV-UHFFFAOYSA-N
• Exact Mass: 231.95352
• Molecular Formula: C8H6BrFO2
• Molecular Weight: 233.03
• SMILES: COC(=O)C1=C(C(=CC=C1)Br)F
• Topological: 26.3
• Monoisotopic Mass: 231.95352
• Synonyms: Methyl 3-bromo-2-fluorobenzoate, 206551-41-9, DTXSID80616123, DTXCID00566878, 674-912-8, 3-bromo-2-fluorobenzoic acid methyl ester, Benzoic acid, 3-bromo-2-fluoro-, methyl ester, MFCD09261255, methyl bromofluorobenzoate, SCHEMBL1127100, ZWOFHFOFKBYRHV-UHFFFAOYSA-N, CK1098, SBB098022, AKOS015920091, METHYL3-BROMO-2-FLUOROBENZOATE, CS-W009161, FM64248, MB07194, AC-28615, SY013578, 3-bromo-2-fluoro-benzoic acid methyl ester, M2711, EN300-3266614

Application

Methyl 3-bromo-2-fluorobenzoate serves as a versatile intermediate in medicinal chemistry for the synthesis of fluorinated drug candidates. Its reactive bromo and ester groups facilitate palladium-catalyzed cross-coupling reactions, while the fluorine atom enhances metabolic stability in bioactive molecules. Researchers utilize this compound in the development of kinase inhibitors and other small-molecule therapeutics. It is also employed in material science for creating fluorinated aromatic polymers with tailored properties.

Safety and Hazards

GHS Hazard Statements

• H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (60%): 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 (20%)
• Acute Tox. 4 (20%)
• Skin Irrit. 2 (80%)
• Eye Irrit. 2 (80%)
• Acute Tox. 4 (20%)
• STOT SE 3 (60%)

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