1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE Chemical Properties

Boiling point:

137.7±35.0 °C(Predicted)

Density 

1.32g/ml

storage temp. 

2-8°C

pka

-0.71±0.10(Predicted)

Appearance

Colorless to light yellow Liquid

InChI

InChI=1S/C5H5F3N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3

InChIKey

MQSLINQSJFALSP-UHFFFAOYSA-N

SMILES

N1(C)C=CC(C(F)(F)F)=N1

Safety Information

Safety Statements 

22-24/25

HS Code 

29331990

1-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE Usage And Synthesis

Chemical Properties

Colorless liquid

Synthesis

(E)-1-ethoxy-3-trifluoromethyl-1,3-butadiene (ETFBO, 270 g, 1.61 mol, 1.00 eq.) was dissolved in methanol (750 mL). The resulting solution was cooled in an ice-water bath, followed by the slow dropwise addition of methylhydrazine (88.3 mL, 77.7 g, 1.69 mol, 1.05 eq.) over 20 min. The reaction mixture was heated to 55 °C and stirred in dry air (via a drying tube) at this temperature for 20 hours. Upon completion of the reaction, the solvent was removed by rotary evaporation and the residue was subjected to decompression distillation: the first fraction was collected at 150 mbar, bath temperature of 130 °C, and collection temperature of 73-85 °C to give 129 g of the mixture of isomers, and the second fraction was collected at 70 mbar, bath temperature of 150 °C, and collection temperature of 75-85 °C to give 24 g of 1 -methyl-3-trifluoromethyl-1H-pyrazole. the total yield was 153 g (1.02 mol), 63% yield.

References

[1] Patent: EP2662359, 2013, A1. Location in patent: Page/Page column 6; 10

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