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CAS No.: | 5932-27-4 |
---|---|
Name: | Ethyl pyrazole-3-carboxylate |
Article Data: | 47 |
Molecular Structure: | |
Formula: | C6H8N2O2 |
Molecular Weight: | 140.142 |
Synonyms: | Pyrazole-3(or5)-carboxylic acid, ethyl ester (7CI);Pyrazole-3-carboxylic acid, ethyl ester(6CI,8CI);3-(Ethoxycarbonyl)pyrazole;3-Ethoxycarbonyl-1H-pyrazole;5-Carbethoxypyrazole;Ethyl1H-pyrazole-3-carboxylate; |
Density: | 1.214 g/cm3 |
Melting Point: | 158-160 °C |
Boiling Point: | 279.2 °C at 760 mmHg |
Flash Point: | 122.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 54.98000 |
LogP: | 0.58640 |
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The CAS registry number of Ethyl pyrazole-3-carboxylate is 5932-27-4. In addition, the molecular formula is C6H8N2O2 and the molecular weight is 140.14. The IUPAC name is ethyl 1H-pyrazole-5-carboxylate. What's more, it is a irritating chemical and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 0.83; (5)ACD/BCF (pH 5.5): 2.5; (6)ACD/BCF (pH 7.4): 2.5; (7)ACD/KOC (pH 5.5): 67.06; (8)ACD/KOC (pH 7.4): 67.05; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 35.18 cm3; (15)Molar Volume: 115.3 cm3; (16)Polarizability: 13.94×10-24cm3; (17)Surface Tension: 49.2 dyne/cm; (18)Density: 1.214 g/cm3; (19)Flash Point: 122.7 °C; (20)Enthalpy of Vaporization: 51.79 kJ/mol; (21)Boiling Point: 279.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00407 mmHg at 25°C.
Preparation of Ethyl pyrazole-3-carboxylate: it can be prepared by 1(2)H-pyrazole-3-carboxylic acid and ethanol. This reaction will need reagent H2SO4. The reaction time is 5 hours by heating. The yield is about 85%.
Uses of Ethyl pyrazole-3-carboxylate: it can be used to get (1(2)H-pyrazol-3-yl)-methanol. This reaction will need reagent LiAlH4 and solvent tetrahydrofuran. The reaction time is 1 hour with ambient temperature. The yield is about 71%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1ccnn1
(2)InChI: InChI=1/C6H8N2O2/c1-2-10-6(9)5-3-4-7-8-5/h3-4H,2H2,1H3,(H,7,8)
(3)InChIKey: MSPOSRHJXMILNK-UHFFFAOYAY