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19492-03-6 molecular structure
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8-hydroxy-7-methoxy-2H-chromen-2-one

ChemBase ID: 302368
Molecular Formular: C10H8O4
Molecular Mass: 192.16812
Monoisotopic Mass: 192.04225874
SMILES and InChIs

SMILES:
COc1ccc2ccc(=O)oc2c1O
Canonical SMILES:
COc1ccc2c(c1O)oc(=O)cc2
InChI:
InChI=1S/C10H8O4/c1-13-7-4-2-6-3-5-8(11)14-10(6)9(7)12/h2-5,12H,1H3
InChIKey:
KIGCGZUAVODHMD-UHFFFAOYSA-N

Cite this record

CBID:302368 http://www.chembase.cn/molecule-302368.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-hydroxy-7-methoxy-2H-chromen-2-one
IUPAC Traditional name
8-hydroxy-7-methoxychromen-2-one
Synonyms
Daphnetin 7-methyl ether
8-Hydroxy-7-methoxycoumarin
8-羟基-7-甲氧基香豆素
CAS Number
19492-03-6
MDL Number
MFCD00075652
Beilstein Number
168393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L13841 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.724698  H Acceptors
H Donor LogD (pH = 5.5) 1.9721204 
LogD (pH = 7.4) 1.9719191  Log P 1.972123 
Molar Refractivity 49.9927 cm3 Polarizability 18.861221 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-177°C expand Show data source
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
P280G-P305+P351+P338 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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