(2-cyano-5-formylphenyl)boronic acid

• ChemBase ID: 802016
• Molecular Formular: C8H6BNO3
• Molecular Mass: 174.94914
• Monoisotopic Mass: 175.04407346
• SMILES: B(O)(O)c1c(ccc(c1)C=O)C#N
• Canonical SMILES: O=Cc1ccc(c(c1)B(O)O)C#N
• InChI: InChI=1S/C8H6BNO3/c10-4-7-2-1-6(5-11)3-8(7)9(12)13/h1-3,5,12-13H
• InChIKey: BVYVLTMIKIKMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyano-5-formylphenyl)boronic acid
• IUPAC Traditional name: 2-cyano-5-formylphenylboronic acid
• Synonyms: (2-CYANO-5-FORMYLPHENYL)BORONIC ACID

Database IDs

• CAS Number: 918413-80-6

CALCULATED PROPERTIES

• Acid pKa: 8.20371
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1294464
• LogD (pH = 7.4): 1.0672176
• Log P: 1.1303
• Molar Refractivity: 42.9091 cm^3
• Polarizability: 17.28107 Å^3
• Polar Surface Area: 81.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%