2,2,2-Trifluoroacetyl isocyanate

Base Information

• Chemical Name: 2,2,2-Trifluoroacetyl isocyanate
• CAS No.: 14565-32-3
• Molecular Formula: C3F3 N O2
• Molecular Weight: 139.034
• Hs Code.: 2929109000
• European Community (EC) Number: 696-312-5
• DSSTox Substance ID: DTXSID00369927
• Nikkaji Number: J617.320I
• Mol file: 14565-32-3.mol

Synonyms:14565-32-3;2,2,2-trifluoroacetyl isocyanate;trifluoroethanecarbonyl isocyanate;Trifluoro-acetyl isocyanate;TRIFLUOROACETYL ISOCYANATE,;trifluoroacetyl isocyanate;TRIFLUOROACETYLISOCYANATE,;TRIFLUOROACETYLISOCYANATE;SCHEMBL974183;DTXSID00369927;GDCXCDOQEWMQSO-UHFFFAOYSA-N;MFCD01320688;AKOS000122288;EN300-01256;F2163-0136

Chemical Property of 2,2,2-Trifluoroacetyl isocyanate

Chemical Property:

• Vapor Pressure: 447mmHg at 25°C
• Boiling Point: 39°Cat760mmHg
• Flash Point: °C
• PSA: 46.50000
• Density: 1.47g/cm³
• LogP: 0.41110
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 138.98811273
• Heavy Atom Count: 9
• Complexity: 166

Purity/Quality:

98%min ^*data from raw suppliers

trifluoroethanecarbonylisocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2,2-Trifluoroacetyl isocyanate

There total 10 articles about 2,2,2-Trifluoroacetyl 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: 72.0%

1,3-bis(2,2,2-trifluoroacetyl)-1-<2-(2,2,2-trifluoroacetyloxy)-2-phenylethyl>urea (84353-61-7) → 2,2,2-trifluoroacetyl isocyanate (14565-32-3) + 2,2,2-trifluoro-N-<2-(2,2,2-trifluoroacetyloxy)-2-phenylethyl>acetamide (13230-75-6)

Guidance literature:

In neat (no solvent); at 120 ℃; for 30h;

Reference yield: 64.0%

trifluoracetyl chloride (354-32-5) + trimethylsilyl isocyanate (1118-02-1) → 2,2,2-trifluoroacetyl isocyanate (14565-32-3) + chloro-trimethyl-silane (75-77-4)

Guidance literature:

tin(IV) chloride; at 180 ℃; for 130h;

Reference yield: 38.0%

oxalyl dichloride (79-37-8) + 2,2,2-trifluoroacetamide (354-38-1) → 2,2,2-trifluoroacetyl isocyanate (14565-32-3)

Guidance literature:

In tetrachloromethane; after addition heating to 70°C (6 h);

upstream raw materials:

potassium cyanate

trifluoracetyl chloride

oxalyl dichloride

2,2,2-trifluoroacetamide

Downstream raw materials:

2,3-bis-(4-nitro-phenyl)-6-trifluoromethyl-2,3-dihydro-[1,3,5]oxadiazin-4-one

3-(4-methoxy-benzylideneamino)-2-(4-methoxy-phenyl)-6-trifluoromethyl-2,3-dihydro-[1,3,5]oxadiazin-4-one

(E)-3-Phenoxy-N-(2,2,2-trifluoro-acetyl)-acrylamide

6-p-tolylsulfanyl-2-trifluoromethyl-5,6-dihydro-[1,3]oxazin-4-one