Ethyl 2-cyanoethanecarboximidate

Base Information

• Chemical Name: Ethyl 2-cyanoethanecarboximidate
• CAS No.: 42003-88-3
• Molecular Formula: C5H8N2O
• Molecular Weight: 112.131
• Hs Code.: 2926909090
• European Community (EC) Number: 839-139-4
• NSC Number: 82618
• DSSTox Substance ID: DTXSID10292439
• Wikidata: Q82030742
• Mol file: 42003-88-3.mol

Synonyms:ethyl 2-cyanoethanecarboximidate;42003-88-3;ethyl 2-cyanoethanimidate;ethyl 2-cyanoethanimidoate;ethyl 2-cyanoacetimidate;NSC82618;ethyl2-cyanoethanimidoate;ethyl 2-cyano-acetimidate;ethyl (2-cyano)acetimidate;3-ethoxy-3-iminopropanenitrile;SCHEMBL3231036;DTXSID10292439;CJTDBBPQNDKTLR-UHFFFAOYSA-N;MFCD00664735;NSC-82618;AKOS005084666;CS-0452410;EN300-85125;2F-928

Chemical Property of Ethyl 2-cyanoethanecarboximidate

Chemical Property:

• Vapor Pressure: 2.21mmHg at 25°C
• Melting Point: 78-79 °C
• Boiling Point: 162°Cat760mmHg
• PKA: 5.06±0.70(Predicted)
• Flash Point: 51.8°C
• PSA: 56.87000
• Density: 1g/cm³
• LogP: 1.01358
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 112.063662883
• Heavy Atom Count: 8
• Complexity: 122

Purity/Quality:

99% ^*data from raw suppliers

ethyl2-cyanoethanimidoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=N)CC#N

Technology Process of Ethyl 2-cyanoethanecarboximidate

There total 3 articles about Ethyl 2-cyanoethanecarboximidate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

sodium ethanolate (141-52-6) + thiourea (17356-08-0) + malononitrile (109-77-3) → 4,6-diamino-2-mercaptopyrimidine (1004-39-3) + ethyl 2-cyanoacetimidate (42003-88-3)

Guidance literature:

With sodium ethanolate; In ethanol; at 95 ℃; Kinetics; Product distribution;

Reference yield:

ethanol (64-17-5) + diethyl malonoimidate dihydrochloride (10344-69-1) → monoorthomalonimidoic acid tetraethyl ester + ethyl malonamate (7597-56-0) + ethyl 2-cyanoacetimidate (42003-88-3) + diethyl malonate (105-53-3)

Guidance literature:

at 40 ℃; Produkt 5: Aethylchlorid;

DOI:10.1021/ja01169a014

Reference yield:

pyridine (110-86-1) + ethanol (64-17-5) + diethyl malonoimidate dihydrochloride (10344-69-1) → monoorthomalonimidoic acid tetraethyl ester + ethyl malonamate (7597-56-0) + ethyl 2-cyanoacetimidate (42003-88-3) + diethyl malonate (105-53-3)

Guidance literature:

at 40 ℃; Produkt 5: Aethylchlorid;

DOI:10.1021/ja01169a014

upstream raw materials:

pyridine

ethanol

diethyl malonoimidate dihydrochloride

sodium ethanolate

Downstream raw materials:

ethyl (4-oxo-3,4-dihydroquinazolin-2-yl)acetate

4-Ethoxy-2,6-bis-(4-methoxy-phenyl)-pyrimidine-5-carbonitrile

4-ethoxy-2,6-diphenylpyrimidine-5-carbonitrile

4-Ethoxy-2,6-di-p-tolyl-pyrimidine-5-carbonitrile

Refernces