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

• ChemBase ID: 180731
• Molecular Formular: C15H9ClO4
• Molecular Mass: 288.68256
• Monoisotopic Mass: 288.01893645
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H9ClO4/c16-9-1-4-11(5-2-9)20-14-8-19-13-7-10(17)3-6-12(13)15(14)18/h1-8,17H
• InChIKey: BIWKGGSODHYGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenoxy)-7-hydroxychromen-4-one
• Synonyms: 3-(4-Chloro-phenoxy)-7-hydroxy-chromen-4-one

Database IDs

• CAS Number: 137987-94-1
• MDL Number: MFCD00525545
• PubChem SID: 164236641
• PubChem CID: 5399629

CALCULATED PROPERTIES

• Acid pKa: 6.33307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4679277
• LogD (pH = 7.4): 2.4589703
• Log P: 3.526988
• Molar Refractivity: 74.3011 cm^3
• Polarizability: 28.373867 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 265°C
• Hydrophobicity(logP): 3.924

Product Information

• Purity: 95%
• Classification: Rare Derivatives of Natural Compounds