[3-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 76504
• Molecular Formular: C13H12BNO3
• Molecular Mass: 241.05028
• Monoisotopic Mass: 241.09102365
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccccc1)(O)O
• Canonical SMILES: O=C(c1cccc(c1)B(O)O)Nc1ccccc1
• InChI: InChI=1S/C13H12BNO3/c16-13(15-12-7-2-1-3-8-12)10-5-4-6-11(9-10)14(17)18/h1-9,17-18H,(H,15,16)
• InChIKey: ZFEJFNWZHUMGRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(phenylcarbamoyl)phenylboronic acid
• Synonyms: (3-Phenylaminocarbonyl)benzeneboronic acid; 3-(Phenylcarbamoyl)benzeneboronic acid; 3-Phenylcarbamoylbenzeneboronic acid; (3-PHENYLAMINOCARBONYLPHENYL)BORONIC ACID; 3-苯基氨甲酰基苯硼酸

Database IDs

• CAS Number: 397843-71-9
• MDL Number: MFCD04115711
• PubChem SID: 162041408
• PubChem CID: 10890044

CALCULATED PROPERTIES

• Acid pKa: 8.599179
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6953564
• LogD (pH = 7.4): 2.6692195
• Log P: 2.6957
• Molar Refractivity: 66.137 cm^3
• Polarizability: 26.138716 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-260°C; 250-260°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%