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20280-81-3 molecular structure
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4-methoxy-2H-chromen-2-one

ChemBase ID: 85519
Molecular Formular: C10H8O3
Molecular Mass: 176.16872
Monoisotopic Mass: 176.04734412
SMILES and InChIs

SMILES:
o1c(=O)cc(c2ccccc12)OC
Canonical SMILES:
COc1cc(=O)oc2c1cccc2
InChI:
InChI=1S/C10H8O3/c1-12-9-6-10(11)13-8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKey:
MLCMXDYMSAZNPC-UHFFFAOYSA-N

Cite this record

CBID:85519 http://www.chembase.cn/molecule-85519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxy-2H-chromen-2-one
IUPAC Traditional name
4-methoxychromen-2-one
Synonyms
4-Methoxycoumarin
4-Methoxycoumarine
4-methoxy-2H-chromen-2-one
4-甲氧基香豆素
CAS Number
20280-81-3
MDL Number
MFCD00017349
Beilstein Number
145960
PubChem SID
162072635
PubChem CID
529426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 529426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1426401  LogD (pH = 7.4) 1.1426401 
Log P 1.1426401  Molar Refractivity 48.1921 cm3
Polarizability 18.229235 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122-125°C expand Show data source
TSCA Listed
expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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