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6665-66-3 molecular structure
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5,6-dihydroxy-2-phenyl-4H-chromen-4-one

ChemBase ID: 296387
Molecular Formular: C15H10O4
Molecular Mass: 254.2375
Monoisotopic Mass: 254.0579088
SMILES and InChIs

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

Cite this record

CBID:296387 http://www.chembase.cn/molecule-296387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6665-66-3
MDL Number
MFCD00601534
PubChem SID
180681918
PubChem CID
14349487

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 14349487 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 70.933 cm3 Polarizability 26.481323 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 7.5922413 
H Acceptors H Donor
LogD (pH = 5.5) 3.006786  LogD (pH = 7.4) 2.7971203 
Log P 3.0102544 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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