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131748-96-4 molecular structure
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ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ChemBase ID: 61835
Molecular Formular: C7H6F3NO2S
Molecular Mass: 225.1882496
Monoisotopic Mass: 225.0071341
SMILES and InChIs

SMILES:
s1c(ncc1C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1cnc(s1)C(F)(F)F
InChI:
InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10/h3H,2H2,1H3
InChIKey:
KQTWGECEHUVSPX-UHFFFAOYSA-N

Cite this record

CBID:61835 http://www.chembase.cn/molecule-61835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-(trifluoromethyl)thiazole-5-carboxylate
CAS Number
131748-96-4
MDL Number
MFCD09055619
PubChem SID
162027574
PubChem CID
15171126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15171126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3801563  LogD (pH = 7.4) 2.3801563 
Log P 2.3801563  Molar Refractivity 43.2753 cm3
Polarizability 16.013968 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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