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353258-31-8 molecular structure
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ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate

ChemBase ID: 39720
Molecular Formular: C11H8ClF3N2O2
Molecular Mass: 292.6416296
Monoisotopic Mass: 292.02263985
SMILES and InChIs

SMILES:
c1(cn2c(c(c1)Cl)nc(c2)C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1nc2n(c1)cc(cc2Cl)C(F)(F)F
InChI:
InChI=1S/C11H8ClF3N2O2/c1-2-19-10(18)8-5-17-4-6(11(13,14)15)3-7(12)9(17)16-8/h3-5H,2H2,1H3
InChIKey:
AKACORAIGDTIFR-UHFFFAOYSA-N

Cite this record

CBID:39720 http://www.chembase.cn/molecule-39720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
IUPAC Traditional name
ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
Synonyms
Ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
Ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]-pyridine-2-carboxylate
8-Chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylic acid ethyl ester
Ethyl 8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxylate
CAS Number
353258-31-8
MDL Number
MFCD01833013
PubChem SID
161003027
PubChem CID
737427

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7861934  LogD (pH = 7.4) 2.7875605 
Log P 2.7875779  Molar Refractivity 63.1168 cm3
Polarizability 22.895905 Å3 Polar Surface Area 43.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-127°C expand Show data source
132 - 134 °C expand Show data source
132-134°C 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
26-37-60 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-P501 expand Show data source
Purity
>95% expand Show data source
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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