2-(4-chlorophenyl)-6-fluoro-4H-chromen-4-one

• ChemBase ID: 99093
• Molecular Formular: C15H8ClFO2
• Molecular Mass: 274.6742232
• Monoisotopic Mass: 274.0196854
• SMILES: o1c(cc(=O)c2c1ccc(c2)F)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)F
• InChI: InChI=1S/C15H8ClFO2/c16-10-3-1-9(2-4-10)15-8-13(18)12-7-11(17)5-6-14(12)19-15/h1-8H
• InChIKey: KORJBHAWGHTRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-fluorochromen-4-one
• Synonyms: 4'-Chloro-6-fluoroflavone

Database IDs

• MDL Number: MFCD03070566
• PubChem SID: 162085390
• PubChem CID: 930090

CALCULATED PROPERTIES

• Acid pKa: 15.327647
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7141316
• LogD (pH = 7.4): 3.7141316
• Log P: 3.7141316
• Molar Refractivity: 71.9924 cm^3
• Polarizability: 26.81635 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant