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| CAS No.: | 56563-01-0 |
|---|---|
| Name: | ETHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE |
| Molecular Structure: | |
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|
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| Formula: | C6H9N3O2 |
| Molecular Weight: | 155.156 |
| Synonyms: | (1,2,4-Triazol-1-yl)aceticacid ethyl ester;1-Ethoxycarbonylmethyl-1,2,4-triazole;Ethyl1,2,4-triazole-1-acetate; |
| Density: | 1.25g/cm3 |
| Boiling Point: | 277.5 °C at 760 mmHg |
| Flash Point: | 121.7 °C |
| PSA: | 57.01000 |
| LogP: | -0.15880 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 288-88-0
1,2,4-Triazole
- 105-39-5
chloroacetic acid ethyl ester
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
| Conditions | Yield |
|---|---|
| With potassium carbonate In 1,4-dioxane for 6h; Heating; | 84% |
| With N-benzyl-N,N,N-triethylammonium chloride; potassium carbonate In acetone at 50 - 55℃; for 4h; | 76% |
| With sodium hydroxide In N,N-dimethyl-formamide for 1h; Ambient temperature; | 70% |
| With sodium ethanolate In ethanol at 70℃; for 12h; sealed tube; | 69% |
- 288-88-0
1,2,4-Triazole
- 105-39-5
chloroacetic acid ethyl ester
A
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 0 - 20℃; Alkylation; | A 69% B n/a |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; | 65% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; | 65% |
| With potassium carbonate In N,N-dimethyl-formamide for 16h; | 56% |
| With sodium ethanolate |
| Conditions | Yield |
|---|---|
| With sodium ethanolate 1.) EtOH, RT, 2 h, 2.) EtOH, overnight; Yield given. Multistep reaction; | |
| With sodium ethanolate 1.) EtOH, RT, 2 h, 2.) EtOH, overnight; Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
| Conditions | Yield |
|---|---|
| With ethanol; sodium Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at -10 - 20℃; for 20h; |
- 28711-29-7
2-(1H-1,2,4-triazol-1-yl)acetic acid
- 64-17-5
ethanol
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 20℃; |
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
- 109-94-4
formic acid ethyl ester
- 82248-27-9
Sodium; (E)-2-ethoxycarbonyl-2-[1,2,4]triazol-1-yl-ethenolate
| Conditions | Yield |
|---|---|
| With sodium In ethanol; toluene at 31℃; for 2h; | 98.5% |
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
- 56563-02-1
2-(1H-1,2,4-triazol-1-yl)acetohydrazide
| Conditions | Yield |
|---|---|
| With hydrazine hydrate for 5h; Reflux; | 94% |
| With hydrazine hydrate In 1,4-dioxane for 5h; Heating; | 82% |
| With hydrazine hydrate In ethanol for 24h; Ambient temperature; | 71% |
- 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate
- 62-53-3
aniline
- 154221-24-6
α-(1,2,4-triazole-1-yl)-N-phenylacetamide
| Conditions | Yield |
|---|---|
| In ethanol for 15h; Heating; | 82% |
- Total:22 Page 1 of 1 1
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Specification
The 1H-1,2,4-Triazole-1-aceticacid, ethyl ester, with CAS registry number 56563-01-0, has the systematic name of ethyl 1H-1,2,4-triazol-1-ylacetate. Besides this, it is also called Ethyl 2-(1h-1,2,4-triazol-1-yl)acetate. And the chemical formula of this chemical is C6H9N3O2.
Physical properties of 1H-1,2,4-Triazole-1-aceticacid, ethyl ester: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.23; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.86; (8)ACD/KOC (pH 7.4): 17.87; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 57.01 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 39.76 cm3; (15)Molar Volume: 123.6 cm3; (16)Polarizability: 15.76×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 121.7 °C; (20)Enthalpy of Vaporization: 51.61 kJ/mol; (21)Boiling Point: 277.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0045 mmHg at 25°C.
Preparation: this chemical can be prepared by 1H-[1,2,4]triazole and chloroacetic acid ethyl ester. This reaction will need reagent K2CO3 and solvent dioxane. The reaction time is 6 hour(s). The yield is about 84%.
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Uses of 1H-1,2,4-Triazole-1-aceticacid, ethyl ester: it can be used to produce [1,2,4]triazol-1-yl-acetic acid. This reaction will need reagents HCl, water.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)Cn1ncnc1
(2)InChI: InChI=1/C6H9N3O2/c1-2-11-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
(3)InChIKey: KOXLIKDTQXSKIE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C6H9N3O2/c1-2-11-6(10)3-9-5-7-4-8-9/h4-5H,2-3H2,1H3
(5)Std. InChIKey: KOXLIKDTQXSKIE-UHFFFAOYSA-N