2-(4-hydroxyphenyl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 296625
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2)C
• InChI: InChI=1S/C16H12O3/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9,17H,1H3
• InChIKey: YAACYYNCHMHECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-6-methylchromen-4-one
• Synonyms: 4'-Hydroxy-6-methylflavone; 4'-羟基-6-甲基黄酮

Database IDs

• CAS Number: 288401-04-7
• MDL Number: MFCD03424432
• PubChem SID: 180682156
• PubChem CID: 1659442

CALCULATED PROPERTIES

• Acid pKa: 8.725005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.176984
• LogD (pH = 7.4): 3.1572907
• Log P: 3.177241
• Molar Refractivity: 73.9933 cm^3
• Polarizability: 27.632029 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238-243°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%