Ethyl 1H-pyrazole-4-carboxylate
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Ethyl 1H-pyrazole-4-carboxylate
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CAS No:
37622-90-5
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Formula:
C6H8N2O2
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Chemical Name:
Ethyl 1H-pyrazole-4-carboxylate
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Synonyms:
1H-Pyrazole-4-carboxylic acid,ethyl ester;Pyrazole-4-carboxylic acid,ethyl ester;Ethyl 4-pyrazolecarboxylate;Ethyl 1H-pyrazole-4-carboxylate;4-Ethoxycarbonyl-1H-pyrazole;1H-Pyrazol-4-carboxylic acid ethyl ester;4-Ethoxycarbonylpyrazole
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CAS No:
Characteristics
55
0.4
White to pale yellow Crystalline Powder
1.2±0.1 g/cm3
76-78 °C
138-140 °C @ Press: 3 Torr
138-140°C/3mm
1.522
Miscible with acetone.
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38
26-37/39
Xi
Irritant
P261-P305 + P351 + P338
H315-H319-H335
|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Ethyl 1H-pyrazole-4-carboxylate Use and Manufacturing
6.2 g (193 mmoles) of hydrazine was added, with ice-cooling, to a solution of 27.6 g (192 mmoles) of (ethoxycarbonyl)malondialdehyde dissolved in 150 ml of ethanol. REFERENCE EXAMPLE 29 Production of ethyl 1H-pyrazole-4-carboxylate; 6.2 g (193 mmoles) of hydrazine was added, with ice-cooling, to a solution of 27.6 g (192 mmoles) of (ethoxycarbonyl)malondialdehyde dissolved in 150 ml of ethanol. The mixture was stirred at room temperature for 17 hours to give rise to a reaction. The reaction mixture was subjected to vacuum distillation to remove the ethanol contained therein. The residue was purified by silica gel column chromatography (developing solvent: dichloromethane-ethyl acetate mixed solvent) to obtain 19.4 g (72.4percent) of ethyl 1H-pyrazole-4-carboxylate as yellow crystals. Step three, Pyrazole-4-carboxylic acid ethyl ester: To the reaction flask was added 155 g of pyrazole-4-carboxylate and 500 ml of glacial acetic acid, Add 100 ml of hydrochloric acid at 0 ° C, And then dropping 70 g of sodium nitrite solution, After the reaction was carried out for 0.5 hour, 1500 ml of ethanol was added thereto and the mixture was refluxed and concentrated under reduced pressure. Adding DCM and water to stir the layers to obtain an organic layer, The organic layer was recrystallized using a mixed solvent of petroleum ether and ethyl acetate in a molar ratio of 1: 1, You can get 80g finished.
Used for the synthesis of isoxazole-4-carboxylic acid derivatives and isoxazole-3,5-dicarboxamides
Computed Properties
Molecular Weight:140.14
XLogP3:0.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:140.058577502
Monoisotopic Mass:140.058577502
Topological Polar Surface Area:55
Heavy Atom Count:10
Complexity:127
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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