{3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298595
• Molecular Formular: C11H15BClNO3
• Molecular Mass: 255.5057
• Monoisotopic Mass: 255.08335143
• SMILES: Clc1cc(ccc1C(=O)NCC(C)C)B(O)O
• Canonical SMILES: CC(CNC(=O)c1ccc(cc1Cl)B(O)O)C
• InChI: InChI=1S/C11H15BClNO3/c1-7(2)6-14-11(15)9-4-3-8(12(16)17)5-10(9)13/h3-5,7,16-17H,6H2,1-2H3,(H,14,15)
• InChIKey: FQGJLHOYSUCWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(2-methylpropyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(2-methylpropyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Chloro-4-(isobutylcarbamoyl)phenylboronic acid; 3-Chloro-4-(isobutylcarbamoyl)benzeneboronic acid; 3-氯-4-(异丁基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20265216
• PubChem SID: 180684126
• PubChem CID: 73995718

CALCULATED PROPERTIES

• Acid pKa: 8.520452
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.268888
• LogD (pH = 7.4): 2.2377422
• Log P: 2.2693
• Molar Refractivity: 63.1276 cm^3
• Polarizability: 25.649937 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%