[3-(ethenylideneamino)phenyl]boronic acid

• ChemBase ID: 298421
• Molecular Formular: C8H8BNO2
• Molecular Mass: 160.96562
• Monoisotopic Mass: 161.0648089
• SMILES: B(c1cccc(c1)N=C=C)(O)O
• Canonical SMILES: C=C=Nc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H8BNO2/c1-2-10-8-5-3-4-7(6-8)9(11)12/h3-6,11-12H,1H2
• InChIKey: GJKXLWBTKCHMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethenylideneamino)phenyl]boronic acid
• IUPAC Traditional name: 3-(ethenylideneamino)phenylboronic acid
• Synonyms: 3-(Cyanomethyl)benzeneboronic acid; 3-(氰基甲基)苯硼酸

Database IDs

• CAS Number: 220616-39-7
• MDL Number: MFCD03788026
• PubChem SID: 180683952
• PubChem CID: 73995574

CALCULATED PROPERTIES

• Acid pKa: 8.611809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.481131
• LogD (pH = 7.4): 2.456349
• Log P: 2.4821
• Molar Refractivity: 42.4219 cm^3
• Polarizability: 17.368584 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-88°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 96%