{3-[(4-cyanophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 88654
• Molecular Formular: C14H11BN2O3
• Molecular Mass: 266.05974
• Monoisotopic Mass: 266.08627262
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccc(cc1)C#N)(O)O
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C14H11BN2O3/c16-9-10-4-6-13(7-5-10)17-14(18)11-2-1-3-12(8-11)15(19)20/h1-8,19-20H,(H,17,18)
• InChIKey: WDWVOWXKMQNJOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-cyanophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-cyanophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-[(4-Cyanophenyl)aminocarbonyl]benzeneboronic acid 95%; 3-(4-Cyanophenylcarbamoyl)benzeneboronic acid; 3-(4-CYANOPHENYL)AMINOCARBONYLPHENYLBORONIC ACID; 3-(4-氰基苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 850567-36-1
• MDL Number: MFCD06659886
• PubChem SID: 162075575
• PubChem CID: 44119548

CALCULATED PROPERTIES

• Acid pKa: 8.599171
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5103564
• LogD (pH = 7.4): 2.484219
• Log P: 2.5107
• Molar Refractivity: 71.8586 cm^3
• Polarizability: 27.97078 Å^3
• Polar Surface Area: 93.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-238°C; 232-238°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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: 95%; 98%