4-Isocyanato-2-(trifluoromethyl)benzonitrile

Base Information

• Chemical Name: 4-Isocyanato-2-(trifluoromethyl)benzonitrile
• CAS No.: 143782-18-7
• Molecular Formula: C9H3F3N2O
• Molecular Weight: 212.131
• European Community (EC) Number: 689-701-6
• DSSTox Substance ID: DTXSID70453867
• Nikkaji Number: J2.820.987H
• Mol file: 143782-18-7.mol

Synonyms:4-isocyanato-2-(trifluoromethyl)benzonitrile;143782-18-7;Benzonitrile, 4-isocyanato-2-(trifluoromethyl)-;MFCD20483372;4-Isocyanato-2-trifluoromethylbenzonitrile;SCHEMBL1190703;DTXSID70453867;AC4277;GEO-04161;AKOS014820396;AS-78144;SY247506;4-cyano-3-trifluoromethylphenyl isocyanate;4-isocyanato-2-trifluoromethyl-benzonitrile;3-(Trifluoromethyl)-4-cyanophenyl isocyanate;Benzonitrile,4-isocyanato-2-(trifluoromethyl)-

Chemical Property of 4-Isocyanato-2-(trifluoromethyl)benzonitrile

Chemical Property:

• Boiling Point: 268.2±40.0 °C(Predicted)
• PSA: 53.22000
• Density: 1.31±0.1 g/cm3(Predicted)
• LogP: 2.54438
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 212.01974721
• Heavy Atom Count: 15
• Complexity: 324

Purity/Quality:

97% ^*data from raw suppliers

4-Isocyanato-2-(trifluoromethyl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)C#N

Technology Process of 4-Isocyanato-2-(trifluoromethyl)benzonitrile

There total 8 articles about 4-Isocyanato-2-(trifluoromethyl)benzonitrile 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: 96.0%

bis(trichloromethyl) carbonate (32315-10-9) + 4-amino-2-trifluoromethylbenzonitrile (654-70-6) → 4-isocyanato-2-(trifluoromethyl)benzonitrile (143782-18-7)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; toluene; at 20 - 110 ℃; Reflux; Inert atmosphere;

Reference yield:

phosgene (75-44-5) + 4-amino-2-trifluoromethylbenzonitrile (654-70-6) → 4-isocyanato-2-(trifluoromethyl)benzonitrile (143782-18-7)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane;

DOI:10.1016/j.bmcl.2007.01.076

Reference yield:

phosgene (75-44-5) + 3-trifluoromethylaniline (98-16-8) → 4-isocyanato-2-(trifluoromethyl)benzonitrile (143782-18-7)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane; toluene;

upstream raw materials:

phosgene

4-amino-2-trifluoromethylbenzonitrile

N-(4-bromo-3-trifluoromethylphenyl)acetamide

C₁₀H₇F₃N₂O

Downstream raw materials:

4-(4,4-Dimethyl-5-imino-2-oxo-1-imidazolidinyl)-2-trifluoromethyl-benzonitrile

4-[2,5-dioxo-4-(4-hydroxyphenyl)-4-methyl-3-(2-propynyl)imidazolidin-1-yl]-2-trifluoromethylbenzonitrile

1,1-dimethylethyl 2,3-dihydro-5-methoxy-1-methyl-2-[[(4-cyano-3-trifluoromethylphenyl)-amino]carbonyl]-1H-isoindolecarboxylate

(R)-4-[2,5-dioxo-4-(4-methoxyphenyl)-4-methylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile