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129768-30-5 molecular structure
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ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate

ChemBase ID: 41992
Molecular Formular: C7H7F3N2O2
Molecular Mass: 208.1378896
Monoisotopic Mass: 208.04596213
SMILES and InChIs

SMILES:
c1c(n[nH]c1C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1[nH]nc(c1)C(F)(F)F
InChI:
InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-5(12-11-4)7(8,9)10/h3H,2H2,1H3,(H,11,12)
InChIKey:
AKFFNTKRAYWFRN-UHFFFAOYSA-N

Cite this record

CBID:41992 http://www.chembase.cn/molecule-41992.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
IUPAC Traditional name
ethyl 5-(trifluoromethyl)-2H-pyrazole-3-carboxylate
Synonyms
3-(Trifluoromethyl)-1H-pyrazole-5-carboxylic acid ethyl ester
Ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
Ethyl 3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
5-TRIFLUOROMETHYL-2H-PYRAZOLE-3-CARBOXYLIC ACID ETHYL ESTER
CAS Number
129768-30-5
MDL Number
MFCD04111238
PubChem SID
162046755
PubChem CID
2726919

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.5207996  H Acceptors
H Donor LogD (pH = 5.5) 1.8173956 
LogD (pH = 7.4) 1.5845641  Log P 1.8214147 
Molar Refractivity 41.9985 cm3 Polarizability 14.955317 Å3
Polar Surface Area 54.98 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
95 °C expand Show data source
95°C expand Show data source
Storage Warning
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-P501A expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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