3-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one

• ChemBase ID: 59544
• Molecular Formular: C15H9FO3
• Molecular Mass: 256.2285632
• Monoisotopic Mass: 256.05357237
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C15H9FO3/c16-11-4-1-9(2-5-11)13-7-10-3-6-12(17)8-14(10)19-15(13)18/h1-8,17H
• InChIKey: XXDAXGKPCUCYLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-7-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-fluorophenyl)-7-hydroxychromen-2-one
• Synonyms: 3-(4-Fluorophenyl)-7-hydroxy-2H-chromen-2-one

Database IDs

• MDL Number: MFCD06001478
• PubChem SID: 162064307
• PubChem CID: 5497677

CALCULATED PROPERTIES

• Acid pKa: 7.775904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2883039
• LogD (pH = 7.4): 3.139197
• Log P: 3.290584
• Molar Refractivity: 68.198 cm^3
• Polarizability: 25.631573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false