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| CAS No.: | 51135-73-0 |
|---|---|
| Name: | Ethyl 5-methylisoxazole-4-carboxylate |
| Molecular Structure: | |
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| Formula: | C7H9NO3 |
| Molecular Weight: | 155.153 |
| Synonyms: | Ethyl5-methyl-4-isoxazolecarboxylate;5-Methyl-4-isoxazolecarboxylic acid ethyl ester; |
| EINECS: | -0 |
| Density: | 1.171 g/cm3 |
| Boiling Point: | 229.2 °C at 760 mmHg |
| Flash Point: | 92.4 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25-26 |
| PSA: | 52.33000 |
| LogP: | 1.15970 |
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Specification
The CAS register number of Ethyl 5-methylisoxazole-4-carboxylate is 51135-73-0. It also can be called as 5-Methyl-4-isoxazolecarboxylic acid ethyl ester and the systematic name about this chemical is ethyl 5-methylisoxazole-4-carboxylate. The molecular formula about this chemical is C7H9NO3 and molecular weight is 155.15. It belongs to the following product categories which include Oxazole; Isoxazole Derivatives and so on.
Physical properties about Ethyl 5-methylisoxazole-4-carboxylate are: (1)ACD/LogP: 1.05; (2)ACD/LogD (pH 5.5): 1.05; (3)ACD/LogD (pH 7.4): 1.05; (4)ACD/BCF (pH 5.5): 3.69; (5)ACD/BCF (pH 7.4): 3.69; (6)ACD/KOC (pH 5.5): 88.66; (7)ACD/KOC (pH 7.4): 88.66; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 52.33Å2; (11)Index of Refraction: 1.468; (12)Molar Refractivity: 37.87 cm3; (13)Molar Volume: 136.1 cm3; (14)Polarizability: 15.01x10-24cm3; (15)Surface Tension: 37.8 dyne/cm; (16)Flash Point: 92.4 °C; (17)Enthalpy of Vaporization: 46.58 kJ/mol; (18)Boiling Point: 229.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0703 mmHg at 25°C.
Preparation: this chemical can be prepared by Dimethylaminomethylenacetoessigsaeure-aethylester. This reaction also can produce 3-methyl-isoxazole-4-carboxylic acid ethyl ester. It will need reagent NH2OH*HCl and solvent methanol. The reaction time is 1 hour(s) at heating. The yield is about 84%.
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Uses of Ethyl 5-methylisoxazole-4-carboxylate: it can be used to produce 5-methyl-isoxazole-4-carboxylic acid. This reaction will need reagent aqueous H2SO4.
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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, please avoid contact with skin and eyes. 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)c1c(onc1)C
(2)InChI: InChI=1/C7H9NO3/c1-3-10-7(9)6-4-8-11-5(6)2/h4H,3H2,1-2H3
(3)InChIKey: KOMSQTMQKWSQDW-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C7H9NO3/c1-3-10-7(9)6-4-8-11-5(6)2/h4H,3H2,1-2H3
(5)Std. InChIKey: KOMSQTMQKWSQDW-UHFFFAOYSA-N