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32565-17-6 molecular structure
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ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate

ChemBase ID: 231249
Molecular Formular: C12H11ClO3
Molecular Mass: 238.66694
Monoisotopic Mass: 238.03967189
SMILES and InChIs

SMILES:
c1(oc2c(c1C)cccc2Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1oc2c(c1C)cccc2Cl
InChI:
InChI=1S/C12H11ClO3/c1-3-15-12(14)10-7(2)8-5-4-6-9(13)11(8)16-10/h4-6H,3H2,1-2H3
InChIKey:
PYNDYZIICZTLMZ-UHFFFAOYSA-N

Cite this record

CBID:231249 http://www.chembase.cn/molecule-231249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate
IUPAC Traditional name
ethyl 7-chloro-3-methyl-1-benzofuran-2-carboxylate
Synonyms
7-Chloro-3-methyl-benzofuran-2-carboxylic acid ethyl ester
CAS Number
32565-17-6
MDL Number
MFCD03964698
PubChem SID
164287159
PubChem CID
2384599

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04922 external link Add to cart Please log in.
Data Source Data ID
PubChem 2384599 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5301213  LogD (pH = 7.4) 3.5301213 
Log P 3.5301213  Molar Refractivity 61.3965 cm3
Polarizability 24.644186 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
63 - 65°C expand Show data source
Hydrophobicity(logP)
4.412 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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