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CAS No.: | 25016-17-5 |
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Name: | 5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID METHYL ESTER |
Article Data: | 17 |
Molecular Structure: | |
Formula: | C6H8N2O2 |
Molecular Weight: | 140.142 |
Synonyms: | Pyrazole-3(5)-carboxylic acid, 5(3)-methyl-, methyl ester (7CI);Pyrazole-3-carboxylicacid, 5-methyl-, methyl ester (8CI);3-(Methoxycarbonyl)-5-methylpyrazole;3-Methyl-5-(methoxycarbonyl)pyrazole;5-Methyl-3-carbomethoxypyrazole;Methyl 5-methylpyrazole-3-carboxylate; |
Density: | 1.217 g/cm3 |
Melting Point: | 82-84 °C |
Boiling Point: | 289.3 °C at 760 mmHg |
Flash Point: | 128.8 °C |
PSA: | 54.98000 |
LogP: | 0.50470 |
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The CAS registry number of 1H-Pyrazole-3-carboxylicacid, 5-methyl-, methyl ester is 25016-17-5. The IUPAC name is methyl 5-methyl-1H-pyrazole-3-carboxylate. In addition, the molecular formula is C6H8N2O2 and the molecular weight is 140.14. It is a kind of irritating chemical and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 0.76; (2)ACD/LogD (pH 5.5): 0.75; (3)ACD/LogD (pH 7.4): 0.75; (4)ACD/BCF (pH 5.5): 2.21; (5)ACD/BCF (pH 7.4): 2.21; (6)ACD/KOC (pH 5.5): 61.34; (7)ACD/KOC (pH 7.4): 61.33; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 44.12 Å2; (12)Index of Refraction: 1.526; (13)Molar Refractivity: 35.37 cm3; (14)Molar Volume: 115.1 cm3; (15)Polarizability: 14.02 ×10-24cm3; (16)Surface Tension: 48.2 dyne/cm; (17)Density: 1.217 g/cm3; (18)Flash Point: 128.8 °C; (19)Enthalpy of Vaporization: 52.86 kJ/mol; (20)Boiling Point: 289.3 °C at 760 mmHg; (21)Vapour Pressure: 0.00222 mmHg at 25°C.
Preparation of 1H-Pyrazole-3-carboxylicacid, 5-methyl-, methyl ester: it can be prepared by propynoic acid methyl ester and 2-methoxy-5-methoxymethyl-2,5-dimethyl-2,5-dihydro-[1,3,4]oxadiazole. The other two products are 4-methoxymethyl-5-methyl-1H-pyrazole-3-carboxylic acid methyl ester and 1-tert-Butyl-5-methyl-1H-pyrazole-3-carboxylic acid methyl ester. This reaction will need solvent tetradeuteriomethanol. And this reaction also needs irradiation. The reaction time is 6 hours with ambient temperature. The yield is about 48%.
Uses of 1H-Pyrazole-3-carboxylicacid, 5-methyl-, methyl ester: it can react with 2-chloro-N-phenyl-benzimidoyl chloride to get 1-(2-chloro-N-phenyl-benzimidoyl)-5-methyl-1H-pyrazole-3-carboxylic acid methyl ester. This reaction will need reagent NEt3 and solvent acetonitrile. The reaction time is 5 hours by heating. The yield is about 40%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1nnc(c1)C
(2)InChI: InChI=1/C6H8N2O2/c1-4-3-5(8-7-4)6(9)10-2/h3H,1-2H3,(H,7,8)
(3)InChIKey: GFEZEVUIYRGWNU-UHFFFAOYAM