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

• ChemBase ID: 299166
• Molecular Formular: C10H13BClNO4
• Molecular Mass: 257.47852
• Monoisotopic Mass: 257.06261598
• SMILES: Clc1c(cc(cc1)C(=O)NCCOC)B(O)O
• Canonical SMILES: COCCNC(=O)c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C10H13BClNO4/c1-17-5-4-13-10(14)7-2-3-9(12)8(6-7)11(15)16/h2-3,6,15-16H,4-5H2,1H3,(H,13,14)
• InChIKey: PUCQVEIGFXXXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(2-methoxyethyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(2-methoxyethyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(2-methoxyethylcarbamoyl)phenylboronic acid; 2-Chloro-5-(2-methoxyethylcarbamoyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD22125180
• PubChem SID: 180684697
• PubChem CID: 73996187

CALCULATED PROPERTIES

• Acid pKa: 8.270992
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8898686
• LogD (pH = 7.4): 0.8360318
• Log P: 0.8906
• Molar Refractivity: 60.4269 cm^3
• Polarizability: 24.551447 Å^3
• Polar Surface Area: 78.79 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%