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33543-78-1 molecular structure
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ethyl 1H-imidazole-2-carboxylate

ChemBase ID: 69268
Molecular Formular: C6H8N2O2
Molecular Mass: 140.13992
Monoisotopic Mass: 140.05857751
SMILES and InChIs

SMILES:
c1(ncc[nH]1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1ncc[nH]1
InChI:
InChI=1S/C6H8N2O2/c1-2-10-6(9)5-7-3-4-8-5/h3-4H,2H2,1H3,(H,7,8)
InChIKey:
UHYNYIGCGVDBTC-UHFFFAOYSA-N

Cite this record

CBID:69268 http://www.chembase.cn/molecule-69268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1H-imidazole-2-carboxylate
IUPAC Traditional name
ethyl 1H-imidazole-2-carboxylate
Synonyms
Ethyl imidazole-2-carboxylate
2-(Ethoxycarbonyl)-1H-imidazole
Ethyl 1H-imidazole-2-carboxylate
Imidazole-2-carboxylic acid ethyl ester
Ethyl imidazole-2-carboxylate
咪唑-2-甲酸乙酯
CAS Number
33543-78-1
EC Number
000-000-0
MDL Number
MFCD03426031
Beilstein Number
115685
PubChem SID
162034995
PubChem CID
549404

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.692996  H Acceptors
H Donor LogD (pH = 5.5) 0.38943034 
LogD (pH = 7.4) 0.37181586  Log P 0.3926056 
Molar Refractivity 35.2639 cm3 Polarizability 13.473451 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
176-178°C expand Show data source
Boiling Point
48-51°C/0.3mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95+% expand Show data source
97% 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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