(4-cyano-2-methoxyphenyl)boronic acid

• ChemBase ID: 291864
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: COc1c(ccc(c1)C#N)B(O)O
• Canonical SMILES: COc1cc(C#N)ccc1B(O)O
• InChI: InChI=1S/C8H8BNO3/c1-13-8-4-6(5-10)2-3-7(8)9(11)12/h2-4,11-12H,1H3
• InChIKey: CCUBWDNQHCIXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyano-2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-cyano-2-methoxyphenylboronic acid
• Synonyms: (4-Cyano-2-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 1256345-67-1
• MDL Number: MFCD16618929
• PubChem SID: 180677395
• PubChem CID: 53216296

CALCULATED PROPERTIES

• Acid pKa: 8.329373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2014607
• LogD (pH = 7.4): 1.1540314
• Log P: 1.2021
• Molar Refractivity: 42.7883 cm^3
• Polarizability: 17.897928 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%