3-(4-fluorophenyl)-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 230160
• Molecular Formular: C15H9FO3
• Molecular Mass: 256.2285632
• Monoisotopic Mass: 256.05357237
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H9FO3/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,17H
• InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-hydroxychromen-4-one
• Synonyms: 3-(4-Fluoro-phenyl)-7-hydroxy-chromen-4-one

Database IDs

• CAS Number: 15584-10-8
• MDL Number: MFCD00499126
• PubChem SID: 164286070
• PubChem CID: 5310669

CALCULATED PROPERTIES

• Acid pKa: 6.4781775
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1335998
• LogD (pH = 7.4): 2.2302794
• Log P: 3.176705
• Molar Refractivity: 67.9375 cm^3
• Polarizability: 25.545862 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%