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

• ChemBase ID: 298837
• Molecular Formular: C13H10BCl2NO3
• Molecular Mass: 309.9404
• Monoisotopic Mass: 309.01307895
• SMILES: B(c1ccc(cc1Cl)C(=O)Nc1ccccc1Cl)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)B(O)O)Nc1ccccc1Cl
• InChI: InChI=1S/C13H10BCl2NO3/c15-10-3-1-2-4-12(10)17-13(18)8-5-6-9(14(19)20)11(16)7-8/h1-7,19-20H,(H,17,18)
• InChIKey: NNMAPDYUDUHYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125081
• PubChem SID: 180684368
• PubChem CID: 73995923

CALCULATED PROPERTIES

• Acid pKa: 8.211486
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7308614
• LogD (pH = 7.4): 3.6696587
• Log P: 3.7317
• Molar Refractivity: 75.7466 cm^3
• Polarizability: 29.949802 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%