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36044-49-2 molecular structure
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methyl 2H-chromene-3-carboxylate

ChemBase ID: 41295
Molecular Formular: C11H10O3
Molecular Mass: 190.1953
Monoisotopic Mass: 190.06299418
SMILES and InChIs

SMILES:
C1(=Cc2c(OC1)cccc2)C(=O)OC
Canonical SMILES:
COC(=O)C1=Cc2c(OC1)cccc2
InChI:
InChI=1S/C11H10O3/c1-13-11(12)9-6-8-4-2-3-5-10(8)14-7-9/h2-6H,7H2,1H3
InChIKey:
BQSWGZOTQUTIEL-UHFFFAOYSA-N

Cite this record

CBID:41295 http://www.chembase.cn/molecule-41295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2H-chromene-3-carboxylate
IUPAC Traditional name
methyl 2H-chromene-3-carboxylate
Synonyms
Methyl 2H-chromene-3-carboxylate
2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER
CAS Number
36044-49-2
MDL Number
MFCD00202022
PubChem SID
162046058
PubChem CID
1475903

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1475903 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9909987  LogD (pH = 7.4) 1.9909987 
Log P 1.9909987  Molar Refractivity 52.1627 cm3
Polarizability 20.080078 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
55 - 57 °C expand Show data source
55-57°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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