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76666-32-5 molecular structure
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3-hydroxy-2-(3-methoxyphenyl)-4H-chromen-4-one

ChemBase ID: 296361
Molecular Formular: C16H12O4
Molecular Mass: 268.26408
Monoisotopic Mass: 268.07355886
SMILES and InChIs

SMILES:
COc1cccc(c1)c1c(c(=O)c2ccccc2o1)O
Canonical SMILES:
COc1cccc(c1)c1oc2ccccc2c(=O)c1O
InChI:
InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3
InChIKey:
GYLGASXCHFNKHD-UHFFFAOYSA-N

Cite this record

CBID:296361 http://www.chembase.cn/molecule-296361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-2-(3-methoxyphenyl)-4H-chromen-4-one
IUPAC Traditional name
3-hydroxy-2-(3-methoxyphenyl)chromen-4-one
Synonyms
3-Hydroxy-3'-methoxyflavone
3-羟基-3'-甲氧基黄酮
CAS Number
76666-32-5
MDL Number
MFCD00017730
PubChem SID
180681892
PubChem CID
676296

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
H26943 external link Add to cart Please log in.
Data Source Data ID
PubChem 676296 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.132276  H Acceptors
H Donor LogD (pH = 5.5) 2.5627882 
LogD (pH = 7.4) 2.5549207  Log P 2.5628896 
Molar Refractivity 75.4018 cm3 Polarizability 28.397915 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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