{2-chloro-5-[(2,5-dichlorophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298702
• Molecular Formular: C13H9BCl3NO3
• Molecular Mass: 344.38546
• Monoisotopic Mass: 342.97410659
• SMILES: B(c1cc(ccc1Cl)C(=O)Nc1cc(ccc1Cl)Cl)(O)O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)c1ccc(c(c1)B(O)O)Cl)Cl
• InChI: InChI=1S/C13H9BCl3NO3/c15-8-2-4-11(17)12(6-8)18-13(19)7-1-3-10(16)9(5-7)14(20)21/h1-6,20-21H,(H,18,19)
• InChIKey: LGHQYAUSSYHBTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2,5-dichlorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2,5-dichlorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(2,5-dichlorophenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(2,5-dichlorophenylcarbamoyl)benzeneboronic acid; 2-氯-5-(2,5-二氯苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125068
• PubChem SID: 180684233
• PubChem CID: 73995808

CALCULATED PROPERTIES

• Acid pKa: 8.262411
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.2489543
• LogD (pH = 7.4): 4.1941094
• Log P: 4.2497
• Molar Refractivity: 80.5514 cm^3
• Polarizability: 31.878914 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%