1-Isocyano-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Isocyano-4-(trifluoromethyl)benzene
• CAS No.: 139032-23-8
• Molecular Formula: C8H4 F3 N
• Molecular Weight: 171.122
• European Community (EC) Number: 630-787-1
• DSSTox Substance ID: DTXSID50374783
• Nikkaji Number: J1.423.317B
• Wikidata: Q82163345
• Mol file: 139032-23-8.mol

Synonyms:1-isocyano-4-(trifluoromethyl)benzene;139032-23-8;4-Isocyanobenzotrifluoride;4-(trifluoromethyl)phenyl isocyanide;Benzene,1-isocyano-4-(trifluoromethyl)-;4-(trifluoromethyl)phenylisocyanide;Benzene, 1-isocyano-4-(trifluoromethyl)-;4-Iso cyanobenzotrifluoride;SCHEMBL323825;2,4-DIBROMOBUTYRICACID;4-trifluoromethylphenylisocyanide;DTXSID50374783;4-Trifluoromethyl-phenyl isocyanide;MFCD04117607;4-(trifluoromethyl)-phenyl isocyanide;AKOS005256280;FS-6279;FT-0748270;EN300-1177096

Chemical Property of 1-Isocyano-4-(trifluoromethyl)benzene

Chemical Property:

• PSA: 0.00000
• LogP: 2.48690
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 171.02958362
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

99% ^*data from raw suppliers

PN100419:4-Isocyanobenzotrifluoride 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Isocyano-4-(trifluoromethyl)benzene

There total 5 articles about 1-Isocyano-4-(trifluoromethyl)benzene 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: 90.0%

N-(4-(trifluoromethyl)phenyl)formamide (74702-40-2) → 1-isocyano-4-(trifluoromethyl)benzene (139032-23-8)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; triethylamine; In dichloromethane; at 50 ℃; for 0.05h; microwave irradiation;

DOI:10.1021/jo047924f

Reference yield: 65.0%

phosgene (75-44-5) + N-(4-(trifluoromethyl)phenyl)formamide (74702-40-2) → 1-isocyano-4-(trifluoromethyl)benzene (139032-23-8)

Guidance literature:

With 4-methyl-morpholine; In dichloromethane; toluene;

DOI:10.1021/ja00085a016

Reference yield: 60.0%

4-trifluoromethylphenylamine (455-14-1) + chloroform (67-66-3,8013-54-5) → 1-isocyano-4-(trifluoromethyl)benzene (139032-23-8)

Guidance literature:

With water; Aliquat 336; sodium hydroxide; In dichloromethane; at 40 - 45 ℃; for 4h;

DOI:10.1055/s-0035-1560481

upstream raw materials:

phosgene

N-(4-(trifluoromethyl)phenyl)formamide

4-trifluoromethylphenylamine

chloroform

Downstream raw materials:

tetrazolo[1,5-a]pyridine

5-methyltetrazolo[1,5-a]pyridine

7-methyltetrazolo[1,5-a]pyridine

5-chlorotetrazolo[1,5-a]pyridine