7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase ID: 61314
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C16H12O3/c1-10-15(11-5-3-2-4-6-11)16(18)13-8-7-12(17)9-14(13)19-10/h2-9,17H,1H3
• InChIKey: BBCDTCKKROIGAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-methyl-3-phenylchromen-4-one
• Synonyms: 7-Hydroxy-2-methyl-3-phenyl-4H-chromen-4-one; 7-Hydroxy-2-methyl-3-phenyl-chromen-4-one

Database IDs

• CAS Number: 2859-88-3
• MDL Number: MFCD00546333
• PubChem SID: 162027055
• PubChem CID: 5380976

CALCULATED PROPERTIES

• Acid pKa: 6.4695826
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1921523
• LogD (pH = 7.4): 2.2824757
• Log P: 3.2360756
• Molar Refractivity: 73.5402 cm^3
• Polarizability: 27.711554 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Partition Coefficient: 3.224
• Hydrophobicity(logP): 2.909

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Classification: Genuine Natural Compounds