[4-(benzylcarbamoyl)-2-chlorophenyl]boronic acid

• ChemBase ID: 298572
• Molecular Formular: C14H13BClNO3
• Molecular Mass: 289.52192
• Monoisotopic Mass: 289.06770136
• SMILES: C(c1ccccc1)NC(=O)c1cc(c(cc1)B(O)O)Cl
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)B(O)O)NCc1ccccc1
• InChI: InChI=1S/C14H13BClNO3/c16-13-8-11(6-7-12(13)15(19)20)14(18)17-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
• InChIKey: KZNFIAMJDIXVJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzylcarbamoyl)-2-chlorophenyl]boronic acid
• IUPAC Traditional name: 4-(benzylcarbamoyl)-2-chlorophenylboronic acid
• Synonyms: 4-Benzylcarbamoyl-2-chlorophenylboronic acid; 4-Benzylcarbamoyl-2-chlorobenzeneboronic acid; 4-苄基甲酰胺基-2-氯苯硼酸

Database IDs

• MDL Number: MFCD22125049
• PubChem SID: 180684103
• PubChem CID: 73995699

CALCULATED PROPERTIES

• Acid pKa: 8.26192
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.8312533
• LogD (pH = 7.4): 2.7763474
• Log P: 2.832
• Molar Refractivity: 73.996 cm^3
• Polarizability: 29.686823 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• 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%