{2-chloro-4-[(3,5-difluorophenyl)carbamoyl]phenyl}boronic acid

• ChemBase ID: 298778
• Molecular Formular: C13H9BClF2NO3
• Molecular Mass: 311.4762664
• Monoisotopic Mass: 311.03320767
• SMILES: B(c1ccc(cc1Cl)C(=O)Nc1cc(cc(c1)F)F)(O)O
• Canonical SMILES: Fc1cc(cc(c1)F)NC(=O)c1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C13H9BClF2NO3/c15-12-3-7(1-2-11(12)14(20)21)13(19)18-10-5-8(16)4-9(17)6-10/h1-6,20-21H,(H,18,19)
• InChIKey: LYFHKSDPMCALSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-4-[(3,5-difluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-4-[(3,5-difluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 2-Chloro-4-(3,5-difluorophenylcarbamoyl)phenylboronic acid; 2-Chloro-4-(3,5-difluorophenylcarbamoyl)benzeneboronic acid; 2-氯-4-(3,5-二氟苯基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040222
• PubChem SID: 180684309
• PubChem CID: 73995876

CALCULATED PROPERTIES

• Acid pKa: 8.211493
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.4918616
• LogD (pH = 7.4): 3.4306595
• Log P: 3.4927
• Molar Refractivity: 71.3746 cm^3
• Polarizability: 27.53219 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%