CAS No.56563-01-0,ETHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	56563-01-0
Name:	ETHYL 2-(1H-1,2,4-TRIAZOL-1-YL)ACETATE
Article Data:	15

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

Synthetic route

: 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

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

B: ethyl 4H-1,2,4-triazol-4-yl-acetate

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In tetrahydrofuran at 0 - 20℃; Alkylation;	A 69% B n/a

...Expand

: 288-88-0
1,2,4-Triazole

: 105-36-2
ethyl bromoacetate

: 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions

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

: 288-88-0
1,2,4-Triazole

: 105-36-2
ethyl bromoacetate

A: 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

B: ethyl 4H-1,2,4-triazol-4-yl-acetate

Conditions

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;

...Expand

: 288-88-0
1,2,4-Triazole

: 70-11-1
α-bromoacetophenone

: 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions

Conditions	Yield
With ethanol; sodium Yield given. Multistep reaction;

: 41253-21-8
sodium triazole

: 105-36-2
ethyl bromoacetate

: 56563-01-0
ethyl 2-(1H-1,2,4-triazol-1-yl)acetate

Conditions

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

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

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

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

Conditions	Yield
In ethanol for 15h; Heating;	82%

Downstream Products

3273-14-1

28711-29-7

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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%.

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.

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