[4-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 88365
• Molecular Formular: C13H12BNO3
• Molecular Mass: 241.05028
• Monoisotopic Mass: 241.09102365
• SMILES: B(c1ccc(cc1)C(=O)Nc1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)C(=O)Nc1ccccc1)O
• InChI: InChI=1S/C13H12BNO3/c16-13(15-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(17)18/h1-9,17-18H,(H,15,16)
• InChIKey: DAUSGSRIYCUJDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(phenylcarbamoyl)phenylboronic acid
• Synonyms: (4-PHENYLAMINOCARBONYLPHENYL)BORONIC ACID; N-Phenyl 4-boronobenzamide; 4-Phenylcarbamoylbenzeneboronic acid; 4-(Phenylaminocarbonyl)benzeneboronic acid 97%; 4-苯基氨甲酰基苯硼酸

Database IDs

• CAS Number: 330793-45-8
• MDL Number: MFCD04115683
• PubChem SID: 162075325
• PubChem CID: 11096747

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.5444765
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6953104
• LogD (pH = 7.4): 2.6657836
• Log P: 2.6957
• Molar Refractivity: 66.137 cm^3
• Polarizability: 26.139595 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 210-216°C; 210-216°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%