cas 33090-55-0, 5-Cyano-1-methyl-1H-pyrazole-4-carboxylic acid ethyl ester | Articles data ｜lookchem

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33090-55-0

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Carbon-13 NMR Chemical Shifts of 1-Alkyl-3(5)-cyano-1H-pyrazole-4-carboxylic Acid Esters
A compilation of 13C NMR chemical shifts for 13 pairs of 3- and 5-cyano-substituted pyrazole regioisomers is reported.All of the ring carbon and cyano carbon 13C chemical shifts show a regular, predictable correlation with the particular isomer, whether 3-cyano or 5-cyano.These shifts occured in very narrow ranges, precluding any confusion of assignment within the group of compounds studied.X-ray crystallographic analysis was performed on one of the samples.
Babbitt, George E.,Lynch, Michael P.,Beck, James R.
p. 90 - 92
(2007/10/02)

Alkylation Studies with 5-Cyano-1H-pyrazole-4-carboxylic Acid, Ethyl Ester
5-Cyano-1H-pyrazole-4-carboxylic acid, ethyl ester (1) was regioselectively alkylated at N-1 by tertiary carbocations utilizing sulfuric acid catalysis and relatively mild conditions.In the presence of boron trifluoride, the alkylation occured regioselectively at N-2.Reaction of 1 with alkyl halides under basic conditions resulted in mixture of the two isomers with alkylation at N-2 predominating.
Beck, James R.,Aikins, James,Lynch, Michael P.,Rizzo, John R.,Tao, Eddie V.P.
p. 3 - 6
(2007/10/02)

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Chemical Properties

Melting Point: 32-34 °C
Boiling Point: 347.4 °C at 760 mmHg
Flash Point:163.9 °C
Density: 1.21 g/cm³
Storage Temp.:2-8°C
PSA: 67.91000
LogP: 0.46848

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