Description

2-Acetyl-4-bromobenzoic acid (CAS No. 741698-90-8) is a high-purity brominated aromatic compound with the molecular formula C₉H₇BrO₃. This white to off-white crystalline powder is a versatile intermediate in organic synthesis, particularly in pharmaceutical and agrochemical research. With a molecular weight of 243.06 g/mol, it features both acetyl and carboxylic acid functional groups, making it ideal for further derivatization. The compound is characterized by its high stability under standard laboratory conditions and is supplied with comprehensive analytical data including ¹H NMR, ¹³C NMR, and HPLC purity reports (>97%). Suitable for use in cross-coupling reactions, this product is packaged under inert atmosphere to ensure maximum shelf life and is available in research quantities from milligrams to kilograms.

Properties

• CAS Number: 741698-90-8
• Complexity: 227
• IUPAC Name: 2-acetyl-4-bromo-benzoic acid
• InChI: InChI=1S/C9H7BrO3/c1-5(11)8-4-6(10)2-3-7(8)9(12)13/h2-4H,1H3,(H,12,13)
• InChI Key: ZWNDIRMSBLVKTQ-UHFFFAOYSA-N
• Exact Mass: 241.95786
• Molecular Formula: C9H7BrO3
• Molecular Weight: 243.05
• SMILES: CC(=O)C1=C(C=CC(=C1)Br)C(=O)O
• Topological: 54.4
• Monoisotopic Mass: 241.95786
• Synonyms: 2-acetyl-4-bromobenzoic acid, 741698-90-8, SCHEMBL3193073, DB-376691

Application

2-Acetyl-4-bromobenzoic acid serves as a key building block in medicinal chemistry for the synthesis of biologically active molecules. The bromine substituent enables participation in palladium-catalyzed cross-coupling reactions (e.g., Suzuki, Heck reactions) to create complex pharmaceutical intermediates. Researchers utilize this compound in the development of potential enzyme inhibitors and receptor modulators due to its dual functional group reactivity. It’s particularly valuable in constructing benzodiazepine analogs and other heterocyclic systems with therapeutic potential.

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