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72850-52-3 molecular structure
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ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ChemBase ID: 41751
Molecular Formular: C7H5ClF3NO2S
Molecular Mass: 259.6333096
Monoisotopic Mass: 258.96816175
SMILES and InChIs

SMILES:
c1(sc(nc1C(F)(F)F)Cl)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C(F)(F)F)Cl
InChI:
InChI=1S/C7H5ClF3NO2S/c1-2-14-5(13)3-4(7(9,10)11)12-6(8)15-3/h2H2,1H3
InChIKey:
RLZUPBSTNNZDDH-UHFFFAOYSA-N

Cite this record

CBID:41751 http://www.chembase.cn/molecule-41751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Ethyl 2-chloro-4-(trifluoromethyl)thiazole-5-carboxylate
CAS Number
72850-52-3
MDL Number
MFCD02956778
PubChem SID
162046514
PubChem CID
1235240

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3024762  LogD (pH = 7.4) 3.3024762 
Log P 3.3024762  Molar Refractivity 48.452 cm3
Polarizability 18.12698 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57 - 59 °C expand Show data source
57-59°C expand Show data source
Storage Warning
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
>95% expand Show data source
95+% 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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