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

• ChemBase ID: 75479
• Molecular Formular: C13H11BBrNO3
• Molecular Mass: 319.94634
• Monoisotopic Mass: 319.00153562
• SMILES: B(c1cc(ccc1)C(=O)Nc1ccc(cc1)Br)(O)O
• Canonical SMILES: Brc1ccc(cc1)NC(=O)c1cccc(c1)B(O)O
• InChI: InChI=1S/C13H11BBrNO3/c15-11-4-6-12(7-5-11)16-13(17)9-2-1-3-10(8-9)14(18)19/h1-8,18-19H,(H,16,17)
• InChIKey: JTIUHKZUVGVPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-bromophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Borono-N-(4-bromophenyl)benzamide; 3-[(4-Bromophenyl)carbamoyl]benzeneboronic acid 95%

Database IDs

• CAS Number: 874288-28-5
• MDL Number: MFCD09475817
• PubChem SID: 162040397
• PubChem CID: 44118562

CALCULATED PROPERTIES

• Acid pKa: 8.598795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4871562
• LogD (pH = 7.4): 3.4609962
• Log P: 3.4875
• Molar Refractivity: 73.7598 cm^3
• Polarizability: 28.922365 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant