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

• ChemBase ID: 299040
• Molecular Formular: C15H15BClNO3
• Molecular Mass: 303.5485
• Monoisotopic Mass: 303.08335143
• SMILES: Clc1c(cc(cc1)C(=O)N(c1ccccc1)CC)B(O)O
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)B(O)O)Cl)c1ccccc1
• InChI: InChI=1S/C15H15BClNO3/c1-2-18(12-6-4-3-5-7-12)15(19)11-8-9-14(17)13(10-11)16(20)21/h3-10,20-21H,2H2,1H3
• InChIKey: GTTIUIVDIRCPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22125117
• PubChem SID: 180684571
• PubChem CID: 73996087

CALCULATED PROPERTIES

• Acid pKa: 8.261555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3253527
• LogD (pH = 7.4): 3.2704065
• Log P: 3.3261
• Molar Refractivity: 78.8063 cm^3
• Polarizability: 31.706612 Å^3
• Polar Surface Area: 60.77 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%