6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 122442
• Molecular Formular: C15H9ClO3
• Molecular Mass: 272.68316
• Monoisotopic Mass: 272.02402183
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)O)c1ccccc1
• Canonical SMILES: O=c1oc2cc(O)c(cc2c(c1)c1ccccc1)Cl
• InChI: InChI=1S/C15H9ClO3/c16-12-6-11-10(9-4-2-1-3-5-9)7-15(18)19-14(11)8-13(12)17/h1-8,17H
• InChIKey: TUQNFQUMZKUALD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-hydroxy-4-phenylchromen-2-one
• Synonyms: 6-chloro-7-hydroxy-4-phenyl-2H-chromen-2-one

Database IDs

• CAS Number: 53391-72-3
• MDL Number: MFCD00791714
• PubChem SID: 162216795
• PubChem CID: 5398657

CALCULATED PROPERTIES

• Acid pKa: 6.1671305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4330897
• LogD (pH = 7.4): 2.3121789
• Log P: 3.5170376
• Molar Refractivity: 81.887 cm^3
• Polarizability: 27.775692 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 3.931

Product Information

• Purity: 95%