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| CAS No.: | 5744-51-4 |
|---|---|
| Name: | ETHYL 1,5-DIMETHYL-1H-PYRAZOLE-3-CARBOXYLATE |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C8H12N2O2 |
| Molecular Weight: | 168.195 |
| Synonyms: | Pyrazole-3-carboxylicacid, 1,5-dimethyl-, ethyl ester (7CI,8CI);Ethyl1,5-dimethyl-1H-pyrazole-3-carboxylate;Ethyl1,5-dimethylpyrazole-3-carboxylate; |
| Density: | 1.12 g/cm3 |
| Melting Point: | 39-41°C |
| Boiling Point: | 258.8 °C at 760 mmHg |
| Flash Point: | 110.3 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 44.12000 |
| LogP: | 0.90520 |
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Specification
The CAS register number of 1,5-dimethyl-3-ethoxycarbonylpyrazole is 5744-51-4. It also can be called as 1H-Pyrazole-3-carboxylicacid, 1,5-dimethyl-, ethyl ester and the IUPAC name about this chemical is ethyl 1,5-dimethylpyrazole-3-carboxylate. The molecular formula about this chemical is C8H12N2O2 and the molecular weight is 168.19.
Physical properties about 1,5-dimethyl-3-ethoxycarbonylpyrazole are: (1)ACD/LogP: 1.14; (2)ACD/LogD (pH 5.5): 1.14; (3)ACD/LogD (pH 7.4): 1.14; (4)ACD/BCF (pH 5.5): 4.3; (5)ACD/BCF (pH 7.4): 4.3; (6)ACD/KOC (pH 5.5): 98.88; (7)ACD/KOC (pH 7.4): 98.88; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 44.12Å2; (11)Index of Refraction: 1.521; (12)Molar Refractivity: 45.55 cm3; (13)Molar Volume: 149.4 cm3; (14)Polarizability: 18.06x10-24cm3; (15)Surface Tension: 35.4 dyne/cm; (16)Enthalpy of Vaporization: 49.64 kJ/mol; (17)Boiling Point: 258.8 °C at 760 mmHg; (18)Vapour Pressure: 0.0135 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,4-dioxo-pentanoic acid ethyl ester and methylhydrazine at heating. This reaction will also produce 2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester. It will need solvent ethanol. The reaction time is 30 min. The yield is about 78%.
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Uses of 1,5-dimethyl-3-ethoxycarbonylpyrazole: it can be used to produce 1-methyl-3-hydroxymethyl-5-methylpyrazole at heating. This reaction will need reagent LiAlH4 and solvent tetrahydrofuran with reaction time of 2 hours. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nn(c(c1)C)C
(2)InChI: InChI=1/C8H12N2O2/c1-4-12-8(11)7-5-6(2)10(3)9-7/h5H,4H2,1-3H3
(3)InChIKey: OJPXVXXMBWKEAT-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5-6(2)10(3)9-7/h5H,4H2,1-3H3
(5)Std. InChIKey: OJPXVXXMBWKEAT-UHFFFAOYSA-N