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133046-46-5 molecular structure
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ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ChemBase ID: 54147
Molecular Formular: C7H6F3NO2S
Molecular Mass: 225.1882496
Monoisotopic Mass: 225.0071341
SMILES and InChIs

SMILES:
c1(C(=O)OCC)csc(n1)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1csc(n1)C(F)(F)F
InChI:
InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-14-6(11-4)7(8,9)10/h3H,2H2,1H3
InChIKey:
WFUNYBAJYAWHLX-UHFFFAOYSA-N

Cite this record

CBID:54147 http://www.chembase.cn/molecule-54147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-(trifluoromethyl)thiazole-4-carboxylate
CAS Number
133046-46-5
MDL Number
MFCD10568298
PubChem SID
162058910
PubChem CID
20079591

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20079591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4335673  LogD (pH = 7.4) 2.4335673 
Log P 2.4335673  Molar Refractivity 43.1192 cm3
Polarizability 16.010422 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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