[2-chloro-4-(propylcarbamoyl)phenyl]boronic acid

• ChemBase ID: 299112
• Molecular Formular: C10H13BClNO3
• Molecular Mass: 241.47912
• Monoisotopic Mass: 241.06770136
• SMILES: Clc1c(ccc(c1)C(=O)NCCC)B(O)O
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C10H13BClNO3/c1-2-5-13-10(14)7-3-4-8(11(15)16)9(12)6-7/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
• InChIKey: VAMSHEIBCWTYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-chloro-4-(propylcarbamoyl)phenyl]boronic acid
• IUPAC Traditional name: 2-chloro-4-(propylcarbamoyl)phenylboronic acid
• Synonyms: 2-Chloro-4-(n-propylcarbamoyl)phenylboronic acid; 2-Chloro-4-(n-propylcarbamoyl)benzeneboronic acid; 2-氯-4-(正丙基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD22125150
• PubChem SID: 180684643
• PubChem CID: 73996144

CALCULATED PROPERTIES

• Acid pKa: 8.262686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8657545
• LogD (pH = 7.4): 1.8109393
• Log P: 1.8665
• Molar Refractivity: 58.656 cm^3
• Polarizability: 23.813194 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%