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

• ChemBase ID: 256475
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: c1(=O)c(cc2c(o1)cc(cc2)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc2ccc(cc2oc1=O)O
• InChI: InChI=1S/C15H9ClO3/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: QIMAXWFBDUTNFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02093150
• PubChem SID: 164312385
• PubChem CID: 5393179

CALCULATED PROPERTIES

• Acid pKa: 7.7758207
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7496462
• LogD (pH = 7.4): 3.6005154
• Log P: 3.7519267
• Molar Refractivity: 72.7864 cm^3
• Polarizability: 27.831167 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.434

Product Information

• Purity: 95%