7-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 190270
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-12-7-8-13-14(17)10-15(19-16(13)9-12)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: QKNDCRMJDZLFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 7-methoxy-2-phenylchromen-4-one
• Synonyms: 7-Methoxyflavone; 7-Methoxy-2-phenyl-4H-chromen-4-one; 7-甲氧基黄酮

Database IDs

• CAS Number: 22395-22-8
• MDL Number: MFCD00017462
• PubChem SID: 164246180
• PubChem CID: 466268

CALCULATED PROPERTIES

• Acid pKa: 15.818347
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8097138
• LogD (pH = 7.4): 2.8097138
• Log P: 2.8097138
• Molar Refractivity: 73.4344 cm^3
• Polarizability: 27.783272 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 95+%; 99%
• Classification: Genuine Natural Compounds