{3-[(2-chlorophenyl)carbamoyl]-5-fluorophenyl}boronic acid

• ChemBase ID: 298933
• Molecular Formular: C13H10BClFNO3
• Molecular Mass: 293.4858032
• Monoisotopic Mass: 293.04262949
• SMILES: B(c1cc(cc(c1)F)C(=O)Nc1ccccc1Cl)(O)O
• Canonical SMILES: Fc1cc(cc(c1)B(O)O)C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C13H10BClFNO3/c15-11-3-1-2-4-12(11)17-13(18)8-5-9(14(19)20)7-10(16)6-8/h1-7,19-20H,(H,17,18)
• InChIKey: BMLMFDVIVWJDLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-chlorophenyl)carbamoyl]-5-fluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)carbamoyl]-5-fluorophenylboronic acid
• Synonyms: 3-(2-Chlorophenylcarbamoyl)-5-fluorophenylboronic acid; 3-(2-Chlorophenylcarbamoyl)-5-fluorobenzeneboronic acid; 3-(2-氯苯基甲酰胺基)-5-氟苯硼酸

Database IDs

• MDL Number: MFCD20040258
• PubChem SID: 180684464
• PubChem CID: 73996001

CALCULATED PROPERTIES

• Acid pKa: 8.434486
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.352698
• LogD (pH = 7.4): 3.31503
• Log P: 3.3532
• Molar Refractivity: 71.1582 cm^3
• Polarizability: 27.75383 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• 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%