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

• ChemBase ID: 230149
• Molecular Formular: C15H9FO4
• Molecular Mass: 272.2279632
• Monoisotopic Mass: 272.04848699
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1c(F)cccc1
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1F
• InChI: InChI=1S/C15H9FO4/c16-11-3-1-2-4-12(11)20-14-8-19-13-7-9(17)5-6-10(13)15(14)18/h1-8,17H
• InChIKey: HRRFNGSXGVNKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-fluorophenoxy)-7-hydroxychromen-4-one
• Synonyms: 3-(2-Fluoro-phenoxy)-7-hydroxy-chromen-4-one

Database IDs

• CAS Number: 137374-74-4
• MDL Number: MFCD00525543
• PubChem SID: 164286059
• PubChem CID: 5413000

CALCULATED PROPERTIES

• Acid pKa: 6.3326793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0065355
• LogD (pH = 7.4): 1.9972998
• Log P: 3.0656452
• Molar Refractivity: 69.7127 cm^3
• Polarizability: 26.193197 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.153

Product Information

• Purity: 95%