1,1-Dichloro-2,2,2-trifluoro-1-isocyanatoethane

Base Information

• Chemical Name: 1,1-Dichloro-2,2,2-trifluoro-1-isocyanatoethane
• CAS No.: 116942-59-7
• Molecular Formula: C3Cl2F3NO
• Molecular Weight: 193.94
• European Community (EC) Number: 864-972-5
• Mol file: 116942-59-7.mol

Synonyms:1,1-dichloro-2,2,2-trifluoro-1-isocyanatoethane;116942-59-7;AKOS006295656;1,1-dichloro-2,2,2-trifluoroethyl isocyanate;EN300-306956

Chemical Property of 1,1-Dichloro-2,2,2-trifluoro-1-isocyanatoethane

Chemical Property:

• PSA: 29.43000
• LogP: 2.01590
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 192.9309035
• Heavy Atom Count: 10
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(=NC(C(F)(F)F)(Cl)Cl)=O

Technology Process of 1,1-Dichloro-2,2,2-trifluoro-1-isocyanatoethane

There total 2 articles about 1,1-Dichloro-2,2,2-trifluoro-1-isocyanatoethane 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: 85.0%

2,2,2-trifluoroacetyl isocyanate (14565-32-3) → α,α-dichloro-β,β,β-trifluoroethyl isocyanate (116942-59-7)

Guidance literature:

With phosphorus pentachloride; In toluene; for 50h; Heating;

DOI:10.1023/A:1020816905116

Reference yield: 34.0%

N-trifluoroacetylethylurethane (116942-58-6) → α,α-dichloro-β,β,β-trifluoroethyl isocyanate (116942-59-7)

Guidance literature:

With phosphorus pentachloride; at 175 ℃; for 16h;

Reference yield: 82.0%

α,α-dichloro-β,β,β-trifluoroethyl isocyanate (116942-59-7) + thiophenol (108-98-5) → 1,1-diphenylthio-2,2,2-trifluoroethyl isocyanate (129537-75-3)

Guidance literature:

With triethylamine; In diethyl ether; at 5 - 20 ℃; for 48h;

upstream raw materials:

N-trifluoroacetylethylurethane

2,2,2-trifluoroacetyl isocyanate

Downstream raw materials:

2-isocyanato-2-(trifluoromethyl)benzo-1,3-dioxolane

1-chloro-1-phenylthio-2,2,2-trifluoroethyl isocyanate

1,1-diphenylthio-2,2,2-trifluoroethyl isocyanate

N-tetrachloroethylidenephenylurethane

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