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

• ChemBase ID: 299097
• Molecular Formular: C15H15BClNO3
• Molecular Mass: 303.5485
• Monoisotopic Mass: 303.08335143
• SMILES: Clc1c(cc(cc1)C(=O)NCCc1ccccc1)B(O)O
• Canonical SMILES: O=C(c1ccc(c(c1)B(O)O)Cl)NCCc1ccccc1
• InChI: InChI=1S/C15H15BClNO3/c17-14-7-6-12(10-13(14)16(20)21)15(19)18-9-8-11-4-2-1-3-5-11/h1-7,10,20-21H,8-9H2,(H,18,19)
• InChIKey: AIFDGQUTZVKZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2-phenylethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2-phenylethyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(phenethylcarbamoyl)benzeneboronic acid; 2-Chloro-5-(2-phenylethylcarbamoyl)benzeneboronic acid; 2-氯-5-(2-苯基乙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125142
• PubChem SID: 180684628
• PubChem CID: 73996134

CALCULATED PROPERTIES

• Acid pKa: 8.271046
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.0829687
• LogD (pH = 7.4): 3.029138
• Log P: 3.0837
• Molar Refractivity: 78.751 cm^3
• Polarizability: 31.52727 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• 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%