{4-[(3-bromophenyl)carbamoyl]-2-chlorophenyl}boronic acid

• ChemBase ID: 298777
• Molecular Formular: C13H10BBrClNO3
• Molecular Mass: 354.3914
• Monoisotopic Mass: 352.96256327
• SMILES: B(c1ccc(cc1Cl)C(=O)Nc1cccc(c1)Br)(O)O
• Canonical SMILES: Brc1cccc(c1)NC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C13H10BBrClNO3/c15-9-2-1-3-10(7-9)17-13(18)8-4-5-11(14(19)20)12(16)6-8/h1-7,19-20H,(H,17,18)
• InChIKey: MTWYVIDISPOTQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(3-bromophenyl)carbamoyl]-2-chlorophenyl}boronic acid
• IUPAC Traditional name: 4-[(3-bromophenyl)carbamoyl]-2-chlorophenylboronic acid
• Synonyms: 4-(3-Bromophenylcarbamoyl)-2-chlorophenylboronic acid; 4-(3-Bromophenylcarbamoyl)-2-chlorobenzeneboronic acid; 4-(3-溴苯基甲酰胺基)-2-氯苯硼酸

Database IDs

• PubChem SID: 180684308
• PubChem CID: 73995875

CALCULATED PROPERTIES

• Acid pKa: 8.211836
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.004662
• LogD (pH = 7.4): 3.9435053
• Log P: 4.0055
• Molar Refractivity: 78.5646 cm^3
• Polarizability: 30.88533 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%