(4-cyano-3-methylphenyl)boronic acid

• ChemBase ID: 291543
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: Cc1cc(B(O)O)ccc1C#N
• Canonical SMILES: N#Cc1ccc(cc1C)B(O)O
• InChI: InChI=1S/C8H8BNO2/c1-6-4-8(9(11)12)3-2-7(6)5-10/h2-4,11-12H,1H3
• InChIKey: CCEBEGIKXKLSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-3-methylphenyl)boronic acid
• IUPAC Traditional name: 4-cyano-3-methylphenylboronic acid
• Synonyms: (4-Cyano-3-methylphenyl)boronic acid

Database IDs

• CAS Number: 856255-58-8
• MDL Number: MFCD18394419
• PubChem SID: 180677074
• PubChem CID: 53216294

CALCULATED PROPERTIES

• Acid pKa: 8.673492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9217104
• LogD (pH = 7.4): 1.8995786
• Log P: 1.922
• Molar Refractivity: 41.3663 cm^3
• Polarizability: 17.12737 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%