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CAS No.: | 1558-82-3 |
---|---|
Name: | Ethyl N-cyanoethanimideate |
Article Data: | 12 |
Molecular Structure: | |
Formula: | C5H8N2O |
Molecular Weight: | 112.131 |
Synonyms: | N-Cyanoethanimidic acid ethyl ester; |
Density: | 0.943 g/cm3 |
Melting Point: | 78-81 °C(Solv: ethyl ether (60-29-7)) |
Boiling Point: | 133.2 °C at 760 mmHg |
Flash Point: | 34.358 °C |
PSA: | 45.38000 |
LogP: | 0.92238 |
Conditions | Yield |
---|---|
With disodium hydrogenphosphate In water at 40℃; for 4h; | 95.3% |
With disodium hydrogenphosphate |
Conditions | Yield |
---|---|
With acetic acid for 6h; Reflux; | 78% |
With acetic anhydride | 58% |
With acetic anhydride at 100 - 140℃; | 30% |
With acetic anhydride at 135 - 150℃; | |
In acetonitrile at 20℃; for 39h; Reflux; |
Conditions | Yield |
---|---|
With acetic acid for 6h; Reflux; | 78% |
ethyl N‐cyanoethanimidate
1-(6-chloropyridin-3-yl)-N-methylmethanamine
Conditions | Yield |
---|---|
at 75℃; for 9h; Industrial scale; | 96% |
Conditions | Yield |
---|---|
With sodium In ethanol Ambient temperature; | 87% |
Conditions | Yield |
---|---|
In methanol for 20h; Reflux; | 86% |
phosphorohydrazidic acid diethyl ester
ethyl N‐cyanoethanimidate
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid Reflux; | 81% |
Conditions | Yield |
---|---|
In methanol for 10h; Reflux; | 79% |
1H-benzimidazol-2-amine
ethyl N‐cyanoethanimidate
4-Amino-2-methylbenzimidazole<1,2-a><1,3,5>triazine
Conditions | Yield |
---|---|
In 1,2-dimethoxyethane Heating; | 73% |
4,5-dimethyl-1,2-phenylenediamine
ethyl N‐cyanoethanimidate
2,5,6-trimethylbenzimidazole
Conditions | Yield |
---|---|
In methanol for 10h; Reflux; | 69% |
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The Ethanimidic acid,N-cyano-, ethyl ester, with CAS registry number 1558-82-3, has the systematic name of ethyl (1Z)-N-cyanoethanimidoate. And its IUPAC name is ethyl N-cyanoethanimidate. And the chemical formula of this chemical is C5H8N2O.
Physical properties of Ethanimidic acid,N-cyano-, ethyl ester: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 70; (8)ACD/KOC (pH 7.4): 70; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.38 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 31.572 cm3; (15)Molar Volume: 118.908 cm3; (16)Polarizability: 12.516×10-24cm3; (17)Surface Tension: 30.068 dyne/cm; (18)Enthalpy of Vaporization: 37.071 kJ/mol; (19)Vapour Pressure: 8.561 mmHg at 25°C.
Uses of Ethanimidic acid,N-cyano-, ethyl ester: it can be used to produce 2,5-dimethyl-2H-[1,2,4]triazol-3-ylamine. This reaction will need solvent ethanol. The yield is about 75%.
You can still convert the following datas into molecular structure:
(1)SMILES: C\C(=N\C#N)OCC
(2)InChI: InChI=1/C5H8N2O/c1-3-8-5(2)7-4-6/h3H2,1-2H3/b7-5-
(3)InChIKey: PLVWUINOWYHRAA-ALCCZGGFBL
(4)Std. InChI: InChI=1S/C5H8N2O/c1-3-8-5(2)7-4-6/h3H2,1-2H3/b7-5-
(5)Std. InChIKey: PLVWUINOWYHRAA-ALCCZGGFSA-N