[4-(cyanomethoxy)phenyl]boronic acid

• ChemBase ID: 291541
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: N#CCOc1ccc(B(O)O)cc1
• Canonical SMILES: OB(c1ccc(cc1)OCC#N)O
• InChI: InChI=1S/C8H8BNO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4,11-12H,6H2
• InChIKey: GKJPNYHKHSLHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(cyanomethoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(cyanomethoxy)phenylboronic acid
• Synonyms: (4-(Cyanomethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 947533-23-5
• MDL Number: MFCD09908170
• PubChem SID: 180677072
• PubChem CID: 21918429

CALCULATED PROPERTIES

• Acid pKa: 8.86795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7662149
• LogD (pH = 7.4): 0.7519388
• Log P: 0.7664
• Molar Refractivity: 42.1306 cm^3
• Polarizability: 17.752848 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%