2-(3-hydroxyphenyl)-6-methyl-4H-chromen-4-one

• ChemBase ID: 296619
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1cccc(c1)O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc(o2)c1cccc(c1)O
• InChI: InChI=1S/C16H12O3/c1-10-5-6-15-13(7-10)14(18)9-16(19-15)11-3-2-4-12(17)8-11/h2-9,17H,1H3
• InChIKey: BNOQFZSTTRNHCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-6-methyl-4H-chromen-4-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-6-methylchromen-4-one
• Synonyms: 3'-Hydroxy-6-methylflavone; 3'-羟基-6-甲基黄酮

Database IDs

• CAS Number: 468060-75-5
• MDL Number: MFCD07778551
• PubChem SID: 180682150
• PubChem CID: 11075942

CALCULATED PROPERTIES

• Acid pKa: 9.112546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.177136
• LogD (pH = 7.4): 3.168955
• Log P: 3.177241
• Molar Refractivity: 73.9933 cm^3
• Polarizability: 27.632748 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-206°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%