(4-benzamidophenyl)boronic acid

• ChemBase ID: 92803
• Molecular Formular: C13H12BNO3
• Molecular Mass: 241.05028
• Monoisotopic Mass: 241.09102365
• SMILES: B(c1ccc(cc1)NC(=O)c1ccccc1)(O)O
• Canonical SMILES: OB(c1ccc(cc1)NC(=O)c1ccccc1)O
• InChI: InChI=1S/C13H12BNO3/c16-13(10-4-2-1-3-5-10)15-12-8-6-11(7-9-12)14(17)18/h1-9,17-18H,(H,15,16)
• InChIKey: FWZVIUZIYYIKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzamidophenyl)boronic acid
• IUPAC Traditional name: 4-benzamidophenylboronic acid
• Synonyms: 4-[(Phenylcarbonyl)amino]benzeneboronic acid; N-(4-Boronophenyl)benzamide; 4-(Benzoylamino)benzeneboronic acid 95%; 4-Benzamidophenylboronic acid; 4-Benzamidobenzeneboronic acid; 4-苯甲酰氨基苯硼酸

Database IDs

• CAS Number: 397843-80-0
• MDL Number: MFCD08235089
• PubChem SID: 162079501
• PubChem CID: 11806772

CALCULATED PROPERTIES

• Acid pKa: 8.770852
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6954687
• LogD (pH = 7.4): 2.6776898
• Log P: 2.6957
• Molar Refractivity: 66.137 cm^3
• Polarizability: 26.13871 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C; 194-196°C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive/Keep Cold/Store under Argon
• 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: 95%