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55942-41-1 molecular structure
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ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate

ChemBase ID: 43142
Molecular Formular: C7H7F3N2O2
Molecular Mass: 208.1378896
Monoisotopic Mass: 208.04596213
SMILES and InChIs

SMILES:
c1(c(C(=O)OCC)[nH]cn1)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1[nH]cnc1C(F)(F)F
InChI:
InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-5(7(8,9)10)12-3-11-4/h3H,2H2,1H3,(H,11,12)
InChIKey:
GKUCPVKNHSQTEO-UHFFFAOYSA-N

Cite this record

CBID:43142 http://www.chembase.cn/molecule-43142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate
IUPAC Traditional name
ethyl 5-(trifluoromethyl)-3H-imidazole-4-carboxylate
Synonyms
Ethyl 4-(trifluoromethyl)-1H-imidazole-5-carboxylate
5-(Ethoxycarbonyl)-4-(trifluoromethyl)-1H-imidazole
CAS Number
55942-41-1
MDL Number
MFCD12025856
PubChem SID
162047905
PubChem CID
602009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 602009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.741706  H Acceptors
H Donor LogD (pH = 5.5) 1.3768666 
LogD (pH = 7.4) 0.8196983  Log P 1.3987607 
Molar Refractivity 41.2659 cm3 Polarizability 14.959542 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
180 - 181 °C expand Show data source
180-181°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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