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53020-09-0 molecular structure
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ethyl 2-(chloromethyl)furan-3-carboxylate

ChemBase ID: 232345
Molecular Formular: C8H9ClO3
Molecular Mass: 188.60826
Monoisotopic Mass: 188.02402183
SMILES and InChIs

SMILES:
c1(C(=O)OCC)c(occ1)CCl
Canonical SMILES:
CCOC(=O)c1ccoc1CCl
InChI:
InChI=1S/C8H9ClO3/c1-2-11-8(10)6-3-4-12-7(6)5-9/h3-4H,2,5H2,1H3
InChIKey:
NGJRTMAWUADGPY-UHFFFAOYSA-N

Cite this record

CBID:232345 http://www.chembase.cn/molecule-232345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(chloromethyl)furan-3-carboxylate
IUPAC Traditional name
ethyl 2-(chloromethyl)furan-3-carboxylate
Synonyms
2-Chloromethyl-furan-3-carboxylic acid ethyl ester
CAS Number
53020-09-0
MDL Number
MFCD04621519
PubChem SID
164288255
PubChem CID
104379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-06581 external link Add to cart Please log in.
Data Source Data ID
PubChem 104379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9810195  LogD (pH = 7.4) 1.9810195 
Log P 1.9810195  Molar Refractivity 45.0897 cm3
Polarizability 17.233225 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
135 - 137°C expand Show data source
Hydrophobicity(logP)
2.378 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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