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162103987 molecular structure
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methyl 4-ethoxy-1-benzofuran-6-carboxylate

ChemBase ID: 72119
Molecular Formular: C12H12O4
Molecular Mass: 220.22128
Monoisotopic Mass: 220.07355886
SMILES and InChIs

SMILES:
c12c(cc(C(=O)OC)cc1OCC)occ2
Canonical SMILES:
CCOc1cc(cc2c1cco2)C(=O)OC
InChI:
InChI=1S/C12H12O4/c1-3-15-10-6-8(12(13)14-2)7-11-9(10)4-5-16-11/h4-7H,3H2,1-2H3
InChIKey:
TYAYPTAXRIVISM-UHFFFAOYSA-N

Cite this record

CBID:72119 http://www.chembase.cn/molecule-72119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-ethoxy-1-benzofuran-6-carboxylate
IUPAC Traditional name
methyl 4-ethoxy-1-benzofuran-6-carboxylate
Synonyms
Methyl 4-ethoxy-1-benzofuran-6-carboxylate
PubChem SID
162103987
PubChem CID
71299951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3349829  LogD (pH = 7.4) 2.3349829 
Log P 2.3349829  Molar Refractivity 58.1362 cm3
Polarizability 23.489222 Å3 Polar Surface Area 48.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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