[3-(cyanomethoxy)phenyl]boronic acid

• ChemBase ID: 78195
• Molecular Formular: C8H8BNO3
• Molecular Mass: 176.96502
• Monoisotopic Mass: 177.05972352
• SMILES: B(c1cc(ccc1)OCC#N)(O)O
• Canonical SMILES: N#CCOc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H8BNO3/c10-4-5-13-8-3-1-2-7(6-8)9(11)12/h1-3,6,11-12H,5H2
• InChIKey: QEXGRJBUDVWWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyanomethoxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyanomethoxy)phenylboronic acid
• Synonyms: (3-Boronophenoxy)acetonitrile; 3-(Cyanomethoxy)benzeneboronic acid; (3-(Cyanomethoxy)phenyl)boronic acid

Database IDs

• CAS Number: 947533-25-7
• MDL Number: MFCD09908169
• PubChem SID: 162043006
• PubChem CID: 45158886

CALCULATED PROPERTIES

• Acid pKa: 8.651141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7660951
• LogD (pH = 7.4): 0.74282616
• Log P: 0.7664
• Molar Refractivity: 42.1306 cm^3
• Polarizability: 17.753202 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%