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

• ChemBase ID: 298917
• Molecular Formular: C13H10BClFNO3
• Molecular Mass: 293.4858032
• Monoisotopic Mass: 293.04262949
• SMILES: B(c1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H10BClFNO3/c15-12-7-8(14(19)20)1-6-11(12)13(18)17-10-4-2-9(16)3-5-10/h1-7,19-20H,(H,17,18)
• InChIKey: ISCCNIIGZLDUEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(4-fluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(4-fluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 3-Chloro-4-(4-fluorophenylcarbamoyl)phenylboronic acid; 3-Chloro-4-(4-fluorophenylcarbamoyl)benzeneboronic acid; 3-氯-4-(4-氟苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040256
• PubChem SID: 180684448
• PubChem CID: 73995987

CALCULATED PROPERTIES

• Acid pKa: 8.46597
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.3527331
• LogD (pH = 7.4): 3.3175921
• Log P: 3.3532
• Molar Refractivity: 71.1582 cm^3
• Polarizability: 27.760323 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%