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6889-78-7 molecular structure
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3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 44206
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
c1(c(oc2c(c1=O)cccc2)c1ccc(cc1)OC)O
Canonical SMILES:
COc1ccc(cc1)c1oc2ccccc2c(=O)c1O
InChI:
InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3
InChIKey:
IIBBFGMVMNZMGA-UHFFFAOYSA-N

Cite this record

CBID:44206 http://www.chembase.cn/molecule-44206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
3-hydroxy-2-(4-methoxyphenyl)chromen-4-one
Synonyms
3-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
2-(4-Methoxyphenyl)-3-hydroxyflavone
3-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
3-Hydroxy-4'-methoxyflavone
3-羟基-4'-甲氧基黄酮
CAS Number
6889-78-7
MDL Number
MFCD00017682
PubChem SID
162048969
PubChem CID
97141

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.217058  H Acceptors
H Donor LogD (pH = 5.5) 2.5628061 
LogD (pH = 7.4) 2.5563233  Log P 2.5628896 
Molar Refractivity 75.4018 cm3 Polarizability 28.397263 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
>95% expand Show data source
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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