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

• ChemBase ID: 295892
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: COc1cccc2c1c(=O)cc(o2)c1ccccc1
• Canonical SMILES: COc1cccc2c1c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-13-8-5-9-14-16(13)12(17)10-15(19-14)11-6-3-2-4-7-11/h2-10H,1H3
• InChIKey: XRQSPUXANRGDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5-methoxy-2-phenylchromen-4-one
• Synonyms: 5-Methoxyflavone; 5-甲氧基黄酮

Database IDs

• CAS Number: 42079-78-7
• EC Number: 255-652-0
• MDL Number: MFCD00016942
• PubChem SID: 180681423
• PubChem CID: 94525

CALCULATED PROPERTIES

• Acid pKa: 15.176128
• 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: 27.785889 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131°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%