5,6-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 296387
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1ccc(cc1)c1cc(=O)c2c(o1)ccc(c2O)O
• Canonical SMILES: Oc1ccc2c(c1O)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H10O4/c16-10-6-7-12-14(15(10)18)11(17)8-13(19-12)9-4-2-1-3-5-9/h1-8,16,18H
• InChIKey: AGZAGADSYIYYCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 5,6-dihydroxy-2-phenylchromen-4-one
• Synonyms: 5,6-Dihydroxyflavone; 5,6-二羟基黄酮

Database IDs

• CAS Number: 6665-66-3
• MDL Number: MFCD00601534
• PubChem SID: 180681918
• PubChem CID: 14349487

CALCULATED PROPERTIES

• Molar Refractivity: 70.933 cm^3
• Polarizability: 26.481323 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.5922413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.006786
• LogD (pH = 7.4): 2.7971203
• Log P: 3.0102544

PROPERTIES

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%