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

• ChemBase ID: 298957
• Molecular Formular: C13H10BCl2NO3
• Molecular Mass: 309.9404
• Monoisotopic Mass: 309.01307895
• SMILES: B(c1ccc(c(c1)C(=O)Nc1ccccc1Cl)Cl)(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C(=O)Nc1ccccc1Cl)Cl)O
• InChI: InChI=1S/C13H10BCl2NO3/c15-10-6-5-8(14(19)20)7-9(10)13(18)17-12-4-2-1-3-11(12)16/h1-7,19-20H,(H,17,18)
• InChIKey: NDPXQPNFRRTCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-chloro-3-[(2-chlorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-chloro-3-[(2-chlorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Chloro-3-(2-chlorophenylcarbamoyl)phenylboronic acid; 4-Chloro-3-(2-chlorophenylcarbamoyl)benzeneboronic acid; 4-氯-3-(2-氯苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265367
• PubChem SID: 180684488
• PubChem CID: 73996020

CALCULATED PROPERTIES

• Acid pKa: 8.60067
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7313576
• LogD (pH = 7.4): 3.7053075
• Log P: 3.7317
• Molar Refractivity: 75.7466 cm^3
• Polarizability: 29.960432 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%