[2-chloro-5-(phenylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 299173
• Molecular Formular: C13H11BClNO3
• Molecular Mass: 275.49534
• Monoisotopic Mass: 275.0520513
• SMILES: Clc1c(cc(cc1)C(=O)Nc1ccccc1)B(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)Nc1ccccc1
• InChI: InChI=1S/C13H11BClNO3/c15-12-7-6-9(8-11(12)14(18)19)13(17)16-10-4-2-1-3-5-10/h1-8,18-19H,(H,16,17)
• InChIKey: BUMZXWHGKKNBHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-5-(phenylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-5-(phenylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-5-(phenylcarbamoyl)phenylboronic acid; 2-Chloro-5-(phenylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125183
• PubChem SID: 180684704
• PubChem CID: 73996192

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.262669
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2129545
• LogD (pH = 7.4): 3.1581404
• Log P: 3.2137
• Molar Refractivity: 70.9418 cm^3
• Polarizability: 28.03242 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3

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%