6-fluoro-2-phenyl-4H-chromen-4-one

• ChemBase ID: 99091
• Molecular Formular: C15H9FO2
• Molecular Mass: 240.2291632
• Monoisotopic Mass: 240.05865775
• SMILES: o1c(cc(=O)c2c1ccc(c2)F)c1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H9FO2/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9H
• InChIKey: OUYOSBQKQPUNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-fluoro-2-phenylchromen-4-one
• Synonyms: 6-Fluoroflavone

Database IDs

• MDL Number: MFCD00693281
• PubChem SID: 162085388
• PubChem CID: 261395

CALCULATED PROPERTIES

• Acid pKa: 15.375413
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.110087
• LogD (pH = 7.4): 3.110087
• Log P: 3.110087
• Molar Refractivity: 67.1876 cm^3
• Polarizability: 24.917988 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant