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

• ChemBase ID: 61313
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C15H9ClO3/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: CAMGISMGOXUYFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-chlorophenyl)-7-hydroxychromen-4-one
• Synonyms: 3-(4-Chloro-phenyl)-7-hydroxy-chromen-4-one; 3-(4-Chlorophenyl)-7-hydroxy-4H-chromen-4-one

Database IDs

• CAS Number: 15485-81-1
• MDL Number: MFCD00498170
• PubChem SID: 162027054
• PubChem CID: 5346977

CALCULATED PROPERTIES

• Acid pKa: 6.478091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5949342
• LogD (pH = 7.4): 2.6915495
• Log P: 3.6380477
• Molar Refractivity: 72.5259 cm^3
• Polarizability: 27.744337 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.088

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds