Ethoxycarbonyl isocyanate

Base Information

• Chemical Name: Ethoxycarbonyl isocyanate
• CAS No.: 19617-43-7
• Molecular Formula: C4H5NO3
• Molecular Weight: 115.089
• Hs Code.: 2929109000
• European Community (EC) Number: 626-050-9
• NSC Number: 174484
• DSSTox Substance ID: DTXSID80306153
• Nikkaji Number: J558.996G
• Mol file: 19617-43-7.mol

Synonyms:Ethoxycarbonyl isocyanate;19617-43-7;Ethyl isocyanatoformate;ethyl N-carbonylcarbamate;Ethoxycarbonylisocyanate;Ethyl N-(oxomethylene)carbamate;ethyl N-(oxomethylidene)carbamate;Carbonisocyanatidic acid, ethyl ester;ethyl carbonisocyanatidate;MFCD00011719;ethylisocyanatoformate;NSC174484;SCHEMBL62671;AMY771;DTXSID80306153;VMVZGGPZNHFGKS-UHFFFAOYSA-N;BBL100093;GEO-01300;STL280142;AKOS009157048;NSC-174484;MS-20710;ethyl N-(oxidanylidenemethylidene)carbamate;N-(oxomethylidene)carbamic acid ethyl ester;FT-0659766;N-(oxo-methylene)-carbamic acid ethyl ester;Ethyl isocyanatoformate, 90%, technical grade;EN300-159692;A813837;J-640327;J-800330;InChI=1/C4H5NO3/c1-2-8-4(7)5-3-6/h2H2,1H

Chemical Property of Ethoxycarbonyl isocyanate

Chemical Property:

• Vapor Pressure: 10.2mmHg at 25°C
• Refractive Index: n20/D 1.408(lit.)
• Boiling Point: 129.3°Cat760mmHg
• Flash Point: 40.8°C
• PSA: 55.73000
• Density: 1.13g/cm³
• LogP: 0.47870
• Storage Temp.: Flammables area
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 115.026943022
• Heavy Atom Count: 8
• Complexity: 125

Purity/Quality:

98%,99%, ^*data from raw suppliers

EthoxycarbonylIsocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-20/21/22-36/37/38
• Safety Statements: 7-16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)N=C=O
• Uses: Ethyl isocyanatoformate was used in the synthesis of ethyl[(phenylamino)carbonyl]carbamate by reacting with aniline.

Technology Process of Ethoxycarbonyl isocyanate

There total 11 articles about Ethoxycarbonyl isocyanate 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: 45.0%

oxalyl dichloride (79-37-8) + urethane (51-79-6) → ethoxycarbonylisocyanate (19617-43-7)

Guidance literature:

In chloroform; at 5 ℃; Reflux;

DOI:10.1021/acs.joc.5b01826

Reference yield:

(chlorocarbonyl)[N-(ethoxycarbonyl)carbamoyl]disulfane → carbon oxide sulfide (463-58-1) + ethoxycarbonylisocyanate (19617-43-7)

Guidance literature:

With triethylamine; In chloroform-d1; for 0.0833333h; Reagent/catalyst;

DOI:10.1021/acs.joc.5b01826

Reference yield:

urethane (51-79-6) → ethoxycarbonylisocyanate (19617-43-7)

Guidance literature:

With oxalyl dichloride; In 1,2-dichloro-ethane; at 60 ℃; for 18h;

DOI:10.1002/anie.200700835

upstream raw materials:

bis-ethoxycarbonyl-cyano-amine

tris(ethoxycarbonyl)amine

potassium cyanate

chloroformic acid ethyl ester

Downstream raw materials:

diethyl iminodicarboxylate

ethyl allophanate

urethane

μ-imido-dicarbonic acid ethyl ester-phenyl ester

Refernces

• 1、 -. "Heteroarylpyrimindinedione derivative and use thereof". Paragraph 0453; 0454. . Retrieved 2017/04/03.
• 2、 -. "TYK2 INHIBITORS AND USES THEREOF". Paragraph 00270; 00271. . Retrieved 2015/09/28.