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899795-65-4 molecular structure
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ethyl 5-chloro-1-benzofuran-3-carboxylate

ChemBase ID: 136615
Molecular Formular: C11H9ClO3
Molecular Mass: 224.64036
Monoisotopic Mass: 224.02402183
SMILES and InChIs

SMILES:
CCOC(=O)c1coc2c1cc(cc2)Cl
Canonical SMILES:
CCOC(=O)c1coc2c1cc(Cl)cc2
InChI:
InChI=1S/C11H9ClO3/c1-2-14-11(13)9-6-15-10-4-3-7(12)5-8(9)10/h3-6H,2H2,1H3
InChIKey:
CQHDKISUMTVOSI-UHFFFAOYSA-N

Cite this record

CBID:136615 http://www.chembase.cn/molecule-136615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5-chloro-1-benzofuran-3-carboxylate
IUPAC Traditional name
ethyl 5-chloro-1-benzofuran-3-carboxylate
Synonyms
Ethyl 5-chlorobenzofuran-3-carboxylate
CAS Number
899795-65-4
MDL Number
MFCD09952363
PubChem SID
162230885
PubChem CID
53342910

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
748536 external link Add to cart Please log in.
Data Source Data ID
PubChem 53342910 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0966988  LogD (pH = 7.4) 3.0966988 
Log P 3.0966988  Molar Refractivity 56.4778 cm3
Polarizability 22.850798 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-63 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-38 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C11H9ClO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 748536 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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