7-hydroxy-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 59826
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)O
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C16H12O3/c1-10-14(17)8-7-12-13(9-15(18)19-16(10)12)11-5-3-2-4-6-11/h2-9,17H,1H3
• InChIKey: ZRMUHRWNDDQVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-hydroxy-8-methyl-4-phenylchromen-2-one
• Synonyms: 7-Hydroxy-8-methyl-4-phenyl-2H-chromen-2-one

Database IDs

• CAS Number: 21392-48-3
• MDL Number: MFCD01472303
• PubChem SID: 162064589
• PubChem CID: 5336569

CALCULATED PROPERTIES

• Acid pKa: 8.16474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.425481
• LogD (pH = 7.4): 3.3579683
• Log P: 3.4264143
• Molar Refractivity: 82.1234 cm^3
• Polarizability: 27.651379 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.96

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%