[2-(1-cyanoeth-1-en-1-yl)phenyl]boronic acid

• ChemBase ID: 291547
• Molecular Formular: C9H8BNO2
• Molecular Mass: 172.97632
• Monoisotopic Mass: 173.0648089
• SMILES: C=C(c1ccccc1B(O)O)C#N
• Canonical SMILES: N#CC(=C)c1ccccc1B(O)O
• InChI: InChI=1S/C9H8BNO2/c1-7(6-11)8-4-2-3-5-9(8)10(12)13/h2-5,12-13H,1H2
• InChIKey: GFDSBEIMHAHDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1-cyanoeth-1-en-1-yl)phenyl]boronic acid
• IUPAC Traditional name: 2-(1-cyanoeth-1-en-1-yl)phenylboronic acid
• Synonyms: (2-(1-Cyanovinyl)phenyl)boronic acid

Database IDs

• CAS Number: 850568-63-7
• MDL Number: MFCD06659825
• PubChem SID: 180677078
• PubChem CID: 70700191

CALCULATED PROPERTIES

• Acid pKa: 8.53136
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4260983
• LogD (pH = 7.4): 2.3956976
• Log P: 2.4265
• Molar Refractivity: 45.2683 cm^3
• Polarizability: 18.722748 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%