Description

Methyl 3-bromo-2-(bromomethyl)-5-fluorobenzoate (CAS No. 1187318-54-2) is a highly specialized brominated and fluorinated benzoate ester with the molecular formula C₉H₇Br₂FO₂. This compound is designed for advanced synthetic applications, particularly in pharmaceutical and agrochemical research, where its unique halogenated structure enables precise modifications in molecular scaffolds. With a purity grade suitable for laboratory use, this product is ideal for researchers requiring high reactivity and selectivity in cross-coupling reactions, nucleophilic substitutions, or as a building block in heterocyclic synthesis. Each batch undergoes rigorous QC testing (HPLC, NMR) to ensure consistency and reliability for sensitive applications. Store under inert conditions to maintain stability.

Properties

• CAS Number: 1187318-54-2
• Complexity: 213
• IUPAC Name: methyl 3-bromo-2-(bromomethyl)-5-fluoro-benzoate
• InChI: InChI=1S/C9H7Br2FO2/c1-14-9(13)6-2-5(12)3-8(11)7(6)4-10/h2-3H,4H2,1H3
• InChI Key: AUXJZRQJPLPWJJ-UHFFFAOYSA-N
• Exact Mass: 325.87763
• Molecular Formula: C9H7Br2FO2
• Molecular Weight: 325.96
• SMILES: COC(=O)C1=C(C(=CC(=C1)F)Br)CBr
• Topological: 26.3
• Monoisotopic Mass: 323.87968
• Synonyms: methyl 3-bromo-2-(bromomethyl)-5-fluorobenzoate, SCHEMBL3410570, AUXJZRQJPLPWJJ-UHFFFAOYSA-N, 1187318-54-2

Methyl 3-bromo-2-(bromomethyl)-5-fluorobenzoate serves as a versatile intermediate in medicinal chemistry for the synthesis of fluorinated drug candidates. Its dual bromine functionality allows for sequential functionalization via Suzuki or Buchwald-Hartwig couplings. Researchers also utilize it in the development of PET radiotracers due to the fluorine-19 moiety. Handle with appropriate precautions due to its lachrymatory and reactive nature.

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