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

• ChemBase ID: 87954
• Molecular Formular: C13H11BBrNO3
• Molecular Mass: 319.94634
• Monoisotopic Mass: 319.00153562
• SMILES: B(c1ccc(cc1)C(=O)Nc1ccc(cc1)Br)(O)O
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1ccc(cc1)B(O)O
• InChI: InChI=1S/C13H11BBrNO3/c15-11-5-7-12(8-6-11)16-13(17)9-1-3-10(4-2-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: FBTLHSKBTDKVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-bromophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(4-bromophenyl)carbamoyl]phenylboronic acid
• Synonyms: 4-(4-Bromophenylcarbamoyl)phenylboronic acid; 4-(4-Bromophenylcarbamoyl)benzeneboronic acid; N-4-Bromophenyl 4-boronobenzamide; 4-[(4-Bromophenyl)carbamoyl]benzeneboronic acid; 4-(4-溴苯基氨甲酰基)苯硼酸

Database IDs

• CAS Number: 874287-99-7
• MDL Number: MFCD09027201
• PubChem SID: 162074994
• PubChem CID: 44119160

CALCULATED PROPERTIES

• Acid pKa: 8.544472
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4871104
• LogD (pH = 7.4): 3.4575832
• Log P: 3.4875
• Molar Refractivity: 73.7598 cm^3
• Polarizability: 28.923187 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-275°C

Safety Information

• Storage Warning: Irritant
• 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: 98%