[2-(cyanomethyl)phenyl]boronic acid

• ChemBase ID: 803376
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: C(C#N)c1c(cccc1)B(O)O
• Canonical SMILES: N#CCc1ccccc1B(O)O
• InChI: InChI=1S/C8H8BNO2/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,11-12H,5H2
• InChIKey: GNWXFAMBRLCXFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(cyanomethyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(cyanomethyl)phenylboronic acid
• Synonyms: 2-[2-(DIHYDROXYBORANYL)PHENYL]ACETONITRILE

Database IDs

• CAS Number: 16538-46-8

CALCULATED PROPERTIES

• Acid pKa: 8.662209
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1079028
• LogD (pH = 7.4): 1.0852039
• Log P: 1.1082
• Molar Refractivity: 40.8904 cm^3
• Polarizability: 17.053589 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%