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

• ChemBase ID: 299127
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: B(c1cc(ccc1Cl)C(=O)Nc1ccccc1C)(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)Nc1ccccc1C
• InChI: InChI=1S/C14H13BClNO3/c1-9-4-2-3-5-13(9)17-14(18)10-6-7-12(16)11(8-10)15(19)20/h2-8,19-20H,1H3,(H,17,18)
• InChIKey: FNBSKWAKHIKIJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2-methylphenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2-methylphenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(o-tolylcarbamoyl)benzeneboronic acid; 2-Chloro-5-(2-methylphenylcarbamoyl)benzeneboronic acid; 2-氯-5-(邻甲苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125160
• PubChem SID: 180684658
• PubChem CID: 73996155

CALCULATED PROPERTIES

• Acid pKa: 8.262663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.6801546
• LogD (pH = 7.4): 3.6253397
• Log P: 3.6809
• Molar Refractivity: 75.983 cm^3
• Polarizability: 29.794256 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%