Description

Sodium 2-boronobenzoate (CAS No. 914454-08-3) is a high-purity boronic acid derivative with the molecular formula C₇H₆BNaO₄. This organoboron compound features a benzoate group substituted with a borono moiety at the ortho position, stabilized as a sodium salt for enhanced solubility and handling. With a molecular weight of 187.93 g/mol, it is supplied as a white to off-white crystalline powder, typically ≥95% pure by HPLC. The product is rigorously characterized by ¹H NMR, ¹³C NMR, and FT-IR spectroscopy, with batch-specific COA provided. Packaged under inert gas in amber glass vials to prevent moisture absorption and degradation. Ideal for Suzuki-Miyaura cross-coupling reactions, biomedical research, and as a building block in pharmaceutical synthesis. Store at 2-8°C in a dry environment.

Properties

• CAS Number: 914454-08-3
• Complexity: 176
• IUPAC Name: sodium;2-boronobenzoate
• InChI: InChI=1S/C7H7BO4.Na/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-4,11-12H,(H,9,10);/q;+1/p-1
• InChI Key: SPMRNQMJDFHGCO-UHFFFAOYSA-M
• Exact Mass: 188.0256831
• Molecular Formula: C7H6BNaO4
• Molecular Weight: 187.92
• SMILES: B(C1=CC=CC=C1C(=O)[O-])(O)O.[Na+]
• Topological: 80.6
• Monoisotopic Mass: 188.0256831
• Synonyms: Sodium 2-boronobenzoate, 914454-08-3, Sodium2-boronobenzoate, sodium;2-boronobenzoate, MFCD32876917, SY279652

Application

Sodium 2-boronobenzoate serves as a versatile reagent in transition-metal catalyzed coupling reactions, particularly in the construction of biaryl systems for drug discovery. The boronic acid functionality enables efficient cross-coupling with aryl halides under palladium catalysis. Researchers utilize this compound as a synthetic intermediate for developing PET imaging agents targeting neurodegenerative diseases. In materials science, it contributes to the synthesis of boron-doped organic semiconductors. The sodium salt formulation offers improved stability compared to free boronic acids for long-term storage.

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