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

• ChemBase ID: 298520
• Molecular Formular: C13H10BF2NO3
• Molecular Mass: 277.0312064
• Monoisotopic Mass: 277.07218003
• SMILES: B(c1ccc(c(c1)C(=O)Nc1cccc(c1)F)F)(O)O
• Canonical SMILES: Fc1cccc(c1)NC(=O)c1cc(ccc1F)B(O)O
• InChI: InChI=1S/C13H10BF2NO3/c15-9-2-1-3-10(7-9)17-13(18)11-6-8(14(19)20)4-5-12(11)16/h1-7,19-20H,(H,17,18)
• InChIKey: BLZHSKXJYQLSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-fluoro-3-[(3-fluorophenyl)carbamoyl]phenyl}boronic acid
• IUPAC Traditional name: 4-fluoro-3-[(3-fluorophenyl)carbamoyl]phenylboronic acid
• Synonyms: 4-Fluoro-3-(3-fluorophenylcarbamoyl)benzeneboronic acid; 4-氟-3-(3-氟苯基胺甲酰基)苯硼酸

Database IDs

• MDL Number: MFCD20040139
• PubChem SID: 180684051
• PubChem CID: 73995655

CALCULATED PROPERTIES

• Acid pKa: 8.649704
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.974394
• LogD (pH = 7.4): 2.9510508
• Log P: 2.9747
• Molar Refractivity: 66.5698 cm^3
• Polarizability: 25.568396 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%