6-hydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 296417
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1ccc(c(c1)c1cc(=O)c2cc(ccc2o1)O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1O
• InChI: InChI=1S/C15H10O4/c16-9-5-6-14-11(7-9)13(18)8-15(19-14)10-3-1-2-4-12(10)17/h1-8,16-17H
• InChIKey: YCGXYGWBHFKQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-(2-hydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-(2-hydroxyphenyl)chromen-4-one
• Synonyms: 2',6-Dihydroxyflavone; 2',6-二羟基黄酮

Database IDs

• CAS Number: 92439-20-8
• MDL Number: MFCD00017676
• PubChem SID: 180681948
• PubChem CID: 688661

CALCULATED PROPERTIES

• Acid pKa: 8.2168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.359427
• LogD (pH = 7.4): 2.2981343
• Log P: 2.3602545
• Molar Refractivity: 70.933 cm^3
• Polarizability: 26.478857 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

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%