4-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 796537
• Molecular Formular: C15H9FO3
• Molecular Mass: 256.2285632
• Monoisotopic Mass: 256.05357237
• SMILES: c1c(cc2oc(=O)cc(c2c1)c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)O
• InChI: InChI=1S/C15H9FO3/c16-10-3-1-9(2-4-10)13-8-15(18)19-14-7-11(17)5-6-12(13)14/h1-8,17H
• InChIKey: IFZWARQDKMDZNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-(4-fluorophenyl)-7-hydroxychromen-2-one
• Synonyms: 4-(4-Fluorophenyl)-7-hydroxy-2H-chroMen-2-one

Database IDs

• CAS Number: 850881-86-6

CALCULATED PROPERTIES

• Acid pKa: 7.720494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0531054
• LogD (pH = 7.4): 2.8873153
• Log P: 3.0556948
• Molar Refractivity: 77.2986 cm^3
• Polarizability: 25.560356 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%