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

• ChemBase ID: 296523
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1cccc2c1c(=O)c(c(o2)c1ccccc1)O
• Canonical SMILES: COc1cccc2c1c(=O)c(c(o2)c1ccccc1)O
• InChI: InChI=1S/C16H12O4/c1-19-11-8-5-9-12-13(11)14(17)15(18)16(20-12)10-6-3-2-4-7-10/h2-9,18H,1H3
• InChIKey: WHLQVYWQNZFUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-5-methoxy-2-phenylchromen-4-one
• Synonyms: 3-Hydroxy-5-methoxyflavone; 3-羟基-5-甲氧基黄酮

Database IDs

• CAS Number: 6665-81-2
• MDL Number: MFCD00143167
• PubChem SID: 180682054
• PubChem CID: 688675

CALCULATED PROPERTIES

• Acid pKa: 8.989846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.562749
• LogD (pH = 7.4): 2.551867
• Log P: 2.5628896
• Molar Refractivity: 75.4018 cm^3
• Polarizability: 28.400389 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-176°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%