1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene

Base Information

• Chemical Name: 1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene
• CAS No.: 58593-90-1
• Molecular Formula: C10H7ClF3NO
• Molecular Weight: 249.62
• DSSTox Substance ID: DTXSID10559312
• Nikkaji Number: J744.988G
• Mol file: 58593-90-1.mol

Synonyms:58593-90-1;1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene;DTXSID10559312

Chemical Property of 1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 249.0168260
• Heavy Atom Count: 16
• Complexity: 293

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(C(F)(F)F)(N=C=O)Cl

Technology Process of 1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene

There total 2 articles about 1-(1-Chloro-2,2,2-trifluoro-1-isocyanatoethyl)-4-methylbenzene 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: 76.0%

ethyl 2,2,2-trifluoro-1-(4-methylphenyl)ethylidenecarbamate (1078145-49-9) → 1-(4-tolyl)-2,2,2-trifluoro-1-chloroethylisocyanate (58593-90-1)

Guidance literature:

With phosphorus pentachloride; In various solvent(s); for 4h; Heating;

DOI:10.1007/s11178-008-1023-x

Reference yield:

→ 1-(4-tolyl)-2,2,2-trifluoro-1-chloroethylisocyanate (58593-90-1)

Guidance literature:

Reference yield: 97.0%

1-(4-tolyl)-2,2,2-trifluoro-1-chloroethylisocyanate (58593-90-1) + N-(1-cyano-1-propylene)pyrrolidine (189879-24-1) → (Z)-2-Cyano-3-pyrrolidin-1-yl-but-2-enoic acid [2,2,2-trifluoro-1-p-tolyl-eth-(E)-ylidene]-amide

Guidance literature:

With triethylamine; In toluene; at 20 ℃; for 10h;

DOI:10.1055/s-2004-831165

upstream raw materials:

ethyl 2,2,2-trifluoro-1-(4-methylphenyl)ethylidenecarbamate

Downstream raw materials:

N-Trifluormethyl-p-tolylisocyanatomethyl-N'-phenylcarbodiimid

1,3-Dioxo-1,3-dihydro-isoindole-2-carboxylic acid [2,2,2-trifluoro-1-p-tolyl-eth-(Z)-ylidene]-amide

2-(2,2,2-Trifluoro-1-isocyanato-1-p-tolyl-ethylsulfanyl)-benzooxazole

2-(2,2,2-Trifluoro-1-isocyanato-1-p-tolyl-ethylsulfanyl)-benzothiazole