Chloroacetyl isocyanate

Base Information

• Chemical Name: Chloroacetyl isocyanate
• CAS No.: 4461-30-7
• Molecular Formula: C3H2ClNO2
• Molecular Weight: 119.507
• Hs Code.: 2929109000
• European Community (EC) Number: 224-715-4
• UNII: H5WF2AMH7J
• DSSTox Substance ID: DTXSID30196248
• Nikkaji Number: J11.072H
• Wikidata: Q27279679
• Mol file: 4461-30-7.mol

Synonyms:chloroacetyl isocyanate

Chemical Property of Chloroacetyl isocyanate

Chemical Property:

• Vapor Pressure: 4.17mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.4630
• Boiling Point: 148.7°Cat760mmHg
• Flash Point: 61.7°C
• PSA: 46.50000
• Density: 1.34g/cm³
• LogP: 0.08760
• Storage Temp.: -20°C
• Sensitive.: Moisture Sensitive
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 118.9774060
• Heavy Atom Count: 7
• Complexity: 116

Purity/Quality:

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

Chloroacetyl isocyanate ≥95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,T
• Hazard Codes: C,T
• Statements: 34-20/21/22-14-25-42
• Safety Statements: 8-45-36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C(C(=O)N=C=O)Cl
• Uses: Chloroacetyl isocyanate has been used in the synthesis of:fumagillin analogs2-chloro-N-(4-oxocyclopent-2-enyl)-acetamide

Technology Process of Chloroacetyl isocyanate

There total 3 articles about Chloroacetyl 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: 71.0%

oxalyl dichloride (79-37-8) + Chloroacetamide (79-07-2) → 2-chloroacetylisocyanate (4461-30-7)

Guidance literature:

In 1,2-dichloro-ethane; for 5h; Heating;

DOI:10.1080/00397919608086754

Reference yield:

silver cyanate (3315-16-0) + Chloroacetamide (79-07-2) → 2-chloroacetylisocyanate (4461-30-7)

Guidance literature:

In diethyl ether;

Reference yield:

→ 2-chloroacetylisocyanate (4461-30-7)

Guidance literature:

upstream raw materials:

oxalyl dichloride

Chloroacetamide

silver cyanate

Downstream raw materials:

methyl N-(chloroacetyl)carbamate

β-phenoxyethyl N-chloroacetyl-carbamate

1-chloroacetyl-3-(4-chloro-phenyl)-urea

1-(2-Chloro-acetyl)-3-o-tolyl-urea

Refernces

• 1、 Plenat, Francoise,Cassagne, Murielle,Cristau, Henri Jean. "Synthesis of new carbamoyl dithiophosphates". . p. 783 - 791. Retrieved 2007/10/03.
• 2、 Ratton, Serge,Moyne, Jose,Longeray, Remi. "Reactions de cycloaddition entre acyl (ou thioacyl) isocyanates (ou isothiocyanates) et isocyanates (ou isothiocyanates)". . p. 28 - 32. Retrieved 2007/10/02.