[3-(cyanomethyl)phenyl]boronic acid

• ChemBase ID: 74747
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: N#CCc1cccc(c1)B(O)O
• Canonical SMILES: N#CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2
• InChIKey: JFMYJQMAPRBDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyanomethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(cyanomethyl)phenylboronic acid
• Synonyms: (3-Boronophenyl)acetonitrile; 3-(Cyanomethyl)benzeneboronic acid; [3-(cyanomethyl)phenyl]boronic acid; 3-CYANOMETHYLPHENYLBORONIC ACID

Database IDs

• CAS Number: 220616-39-7
• MDL Number: MFCD03788026
• PubChem SID: 162039665
• PubChem CID: 2773344

CALCULATED PROPERTIES

• Acid pKa: 8.732164
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.107947
• LogD (pH = 7.4): 1.0885493
• Log P: 1.1082
• Molar Refractivity: 40.8904 cm^3
• Polarizability: 17.053276 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%