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

• ChemBase ID: 298779
• Molecular Formular: C14H12BF2NO3
• Molecular Mass: 291.0577864
• Monoisotopic Mass: 291.08783009
• SMILES: B(c1ccc(c(c1)F)C(=O)NCc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1ccc(cc1F)B(O)O
• InChI: InChI=1S/C14H12BF2NO3/c16-11-4-1-9(2-5-11)8-18-14(19)12-6-3-10(15(20)21)7-13(12)17/h1-7,20-21H,8H2,(H,18,19)
• InChIKey: NRNQZDMAGAXOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-fluoro-4-{[(4-fluorophenyl)methyl]carbamoyl}phenyl)boronic acid
• IUPAC Traditional name: 3-fluoro-4-{[(4-fluorophenyl)methyl]carbamoyl}phenylboronic acid
• Synonyms: 3-Fluoro-4-(4-fluorobenzylcarbamoyl)phenylboronic acid; 3-Fluoro-4-(4-fluorobenzylcarbamoyl)benzeneboronic acid; 3-氟-4-(4-氟苄基甲酰胺基)苯硼酸

Database IDs

• MDL Number: MFCD20040223
• PubChem SID: 180684310
• PubChem CID: 73995877

CALCULATED PROPERTIES

• Acid pKa: 8.469018
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.5925364
• LogD (pH = 7.4): 2.5576315
• Log P: 2.593
• Molar Refractivity: 69.624 cm^3
• Polarizability: 27.219517 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• 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%