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132089-39-5 molecular structure
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ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate

ChemBase ID: 39724
Molecular Formular: C13H10F3NO2S
Molecular Mass: 301.2842096
Monoisotopic Mass: 301.03843423
SMILES and InChIs

SMILES:
c1cc(cc(c1)c1scc(n1)C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1csc(n1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C13H10F3NO2S/c1-2-19-12(18)10-7-20-11(17-10)8-4-3-5-9(6-8)13(14,15)16/h3-7H,2H2,1H3
InChIKey:
ZPJJUAUWQRNPQZ-UHFFFAOYSA-N

Cite this record

CBID:39724 http://www.chembase.cn/molecule-39724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
IUPAC Traditional name
ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
Synonyms
Ethyl 2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
4-(Ethoxycarbonyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole
3-[4-(Ethoxycarbonyl)-1,3-thiazol-2-yl]benzotrifluoride
CAS Number
132089-39-5
MDL Number
MFCD00142038
PubChem SID
161003031
PubChem CID
2744219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2744219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.080792  LogD (pH = 7.4) 4.0807924 
Log P 4.0807924  Molar Refractivity 78.7436 cm3
Polarizability 25.852541 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
93 - 96 °C expand Show data source
93-96°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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