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Cas Database

Name	Ethyl N-cyanoethanimideate	EINECS	N/A
CAS No.	1558-82-3	Density	0.943 g/cm³
PSA	45.38000	LogP	0.92238
Solubility	N/A	Melting Point	78-81 °C(Solv: ethyl ether (60-29-7))
Formula	C₅H₈N₂O	Boiling Point	133.2 °C at 760 mmHg
Molecular Weight	112.131	Flash Point	34.358 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	N-Cyanoethanimidic acid ethyl ester;	Article Data	12

Ethyl N-cyanoethanimideate Synthetic route

: 420-04-2
CYANAMID

: 2208-07-3
ethyl acetimidate hydrochloride

: 1558-82-3
ethyl N‐cyanoethanimidate

Conditions

Conditions	Yield
With disodium hydrogenphosphate In water at 40℃; for 4h;	95.3%
With disodium hydrogenphosphate

: 420-04-2
CYANAMID

: 78-39-7
Triethyl orthoacetate

: 1558-82-3
ethyl N‐cyanoethanimidate

Conditions

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;

: 420-04-2
CYANAMID

: 141-78-6
ethyl acetate

: 1558-82-3
ethyl N‐cyanoethanimidate

Conditions

Conditions	Yield
With acetic acid for 6h; Reflux;	78%

: 1558-82-3
ethyl N‐cyanoethanimidate

: 120739-62-0
1-(6-chloropyridin-3-yl)-N-methylmethanamine

: acetamiprid

Conditions

Conditions	Yield
at 75℃; for 9h; Industrial scale;	96%

: 105-56-6
ethyl 2-cyanoacetate

: 1558-82-3
ethyl N‐cyanoethanimidate

: ethyl 2-cyano-3-(cyanoamino)crotonate sodium salt

Conditions

Conditions	Yield
With sodium In ethanol Ambient temperature;	87%

: 1558-82-3
ethyl N‐cyanoethanimidate

: 353-07-1
3-hydrazinylpropanenitrile

: 1072106-44-5
C6H9N5

Conditions

Conditions	Yield
In methanol for 20h; Reflux;	86%

: 56183-69-8
phosphorohydrazidic acid diethyl ester

: 1558-82-3
ethyl N‐cyanoethanimidate

: 5-amino-3-methyl[1,2,4]triazol-1-ylphosphonic acid diethyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid Reflux;	81%

: 95-54-5
1,2-diamino-benzene

: 1558-82-3
ethyl N‐cyanoethanimidate

: 615-15-6
2-Methyl-1H-benzimidazole

Conditions

Conditions	Yield
In methanol for 10h; Reflux;	79%

: 934-32-7
1H-benzimidazol-2-amine

: 1558-82-3
ethyl N‐cyanoethanimidate

: 76278-99-4
4-Amino-2-methylbenzimidazole<1,2-a><1,3,5>triazine

Conditions

Conditions	Yield
In 1,2-dimethoxyethane Heating;	73%

: 3171-45-7
4,5-dimethyl-1,2-phenylenediamine

: 1558-82-3
ethyl N‐cyanoethanimidate

: 3363-56-2
2,5,6-trimethylbenzimidazole

Conditions

Conditions	Yield
In methanol for 10h; Reflux;	69%

Ethyl N-cyanoethanimideate Specification

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

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