4-Nitro-3-(trifluoromethyl)phenyl isocyanate

Base Information

• Chemical Name: 4-Nitro-3-(trifluoromethyl)phenyl isocyanate
• CAS No.: 16588-72-0
• Molecular Formula: C8H3F3N2O3
• Molecular Weight: 232.119
• UNII: J64U0NU37E
• DSSTox Substance ID: DTXSID20571762
• Nikkaji Number: J2.314.587A
• Mol file: 16588-72-0.mol

Synonyms:16588-72-0;4-nitro-3-(trifluoromethyl)phenyl isocyanate;Benzene, 4-isocyanato-1-nitro-2-(trifluoromethyl)-;J64U0NU37E;UNII-J64U0NU37E;4-nitro-3-trifluoromethylphenyl isocyanate;4-Isocyanato-1-nitro-2-(trifluoromethyl)benzene;SCHEMBL332231;DTXSID20571762;3-trifluoromethyl-4-nitrophenyl isocyanate;4-Nitro-3-(trifluoromethyl)phenylisocyanate;NS00134166;4-isocyanato-1-nitro-2-trifluoromethyl-benzene

Chemical Property of 4-Nitro-3-(trifluoromethyl)phenyl isocyanate

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 232.00957645
• Heavy Atom Count: 16
• Complexity: 320

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)[N+](=O)[O-]

Technology Process of 4-Nitro-3-(trifluoromethyl)phenyl isocyanate

There total 2 articles about 4-Nitro-3-(trifluoromethyl)phenyl 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: 54.0%

→ 4-nitro-3-(trifluoromethyl)phenyl isocyanate (16588-72-0)

Guidance literature:

With triethylamine; In ethyl acetate; at 0 - 80 ℃; for 19.33h; Inert atmosphere;

Reference yield:

bis(trichloromethyl) carbonate (32315-10-9) + 4-nitro-3-(trifluoromethyl)benzeneamine (393-11-3) → 4-nitro-3-(trifluoromethyl)phenyl isocyanate (16588-72-0)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0 - 20 ℃; for 3.75h;

DOI:10.1016/j.tetlet.2013.02.065

Reference yield: 71.0%

4-nitro-3-(trifluoromethyl)phenyl isocyanate (16588-72-0) + 5,5-bis(4-fluorophenyl)pentan-1-amine → 1-(5,5-bis(4-fluorophenyl)pentyl)-3-(4-nitro-3-(trifluoromethyl)phenyl)urea

Guidance literature:

In dichloromethane; at 0 - 32 ℃; for 6h; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112866

upstream raw materials:

bis(trichloromethyl) carbonate

4-nitro-3-(trifluoromethyl)benzeneamine

Downstream raw materials:

N-hydroxy-N-methyl-N'-(3'-trifluoromethyl-4'-nitrophenyl)-urea

(S)-N-(4-nitro-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

1,2-epoxy-2-methyl-N-<4-nitro-3-(trifluoromethyl)phenyl>propanamide

C₁₁H₁₀ClF₃N₂O₄