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338759-76-5 molecular structure
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methyl 6-methoxy-2H-chromene-3-carboxylate

ChemBase ID: 41613
Molecular Formular: C12H12O4
Molecular Mass: 220.22128
Monoisotopic Mass: 220.07355886
SMILES and InChIs

SMILES:
C1(=Cc2c(OC1)ccc(c2)OC)C(=O)OC
Canonical SMILES:
COc1ccc2c(c1)C=C(CO2)C(=O)OC
InChI:
InChI=1S/C12H12O4/c1-14-10-3-4-11-8(6-10)5-9(7-16-11)12(13)15-2/h3-6H,7H2,1-2H3
InChIKey:
VRHDLAUULLXIQN-UHFFFAOYSA-N

Cite this record

CBID:41613 http://www.chembase.cn/molecule-41613.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-methoxy-2H-chromene-3-carboxylate
IUPAC Traditional name
methyl 6-methoxy-2H-chromene-3-carboxylate
Synonyms
Methyl 6-methoxy-2H-chromene-3-carboxylate
6-METHOXY-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER
CAS Number
338759-76-5
MDL Number
MFCD00202061
PubChem SID
162046376
PubChem CID
1478771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1478771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8333275  LogD (pH = 7.4) 1.8333275 
Log P 1.8333275  Molar Refractivity 58.6259 cm3
Polarizability 22.612707 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82 - 84 °C expand Show data source
82-84°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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