3-(2-chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

• ChemBase ID: 230165
• Molecular Formular: C16H11ClO3
• Molecular Mass: 286.70974
• Monoisotopic Mass: 286.03967189
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1Cl)C
• InChI: InChI=1S/C16H11ClO3/c1-9-15(11-4-2-3-5-13(11)17)16(19)12-7-6-10(18)8-14(12)20-9/h2-8,18H,1H3
• InChIKey: WEDRCDZEHNPGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-7-hydroxy-2-methylchromen-4-one
• Synonyms: 3-(2-Chloro-phenyl)-7-hydroxy-2-methyl-chromen-4-one

Database IDs

• MDL Number: MFCD02660074
• PubChem SID: 164286075
• PubChem CID: 5407906

CALCULATED PROPERTIES

• Acid pKa: 6.466374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7958875
• LogD (pH = 7.4): 2.8838406
• Log P: 3.8401203
• Molar Refractivity: 78.345 cm^3
• Polarizability: 29.590353 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.372

Product Information

• Purity: 95%