N-(trifluoromethyl)aniline

Base Information

• Chemical Name: N-(trifluoromethyl)aniline
• CAS No.: 2070-47-5
• Molecular Formula: C₇H₆F₃N
• Molecular Weight: 161.127
• DSSTox Substance ID: DTXSID801305960
• Nikkaji Number: J940.857F
• Mol file: 2070-47-5.mol

Synonyms:N-(trifluoromethyl)aniline;2070-47-5;TRIFLUOROMETHYLANILINE;N-(Trifluoromethyl)benzenamine;SCHEMBL412378;phenyl-(trifluoromethyl)-amine;SLFVYFOEHHLHDW-UHFFFAOYSA-N;SLFVYFOEHHLHDW-UHFFFAOYSA-O;DTXSID801305960

Chemical Property of N-(trifluoromethyl)aniline

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 161.04523368
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)NC(F)(F)F

Technology Process of N-(trifluoromethyl)aniline

There total 3 articles about N-(trifluoromethyl)aniline 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:

Nitrosobenzene (586-96-9) → trifluoromethylaminobenzene (2070-47-5)

Guidance literature:

Multi-step reaction with 2 steps

1: hydroquinone; copper(II) perchlorate hexahydrate; tert.-butylhydroperoxide / ethyl acetate; water / 1 h / 20 °C

2: palladium 10% on activated carbon; hydrogen / dichloromethane / 0.5 h / 20 °C / 760.05 Torr

With tert.-butylhydroperoxide; copper(II) perchlorate hexahydrate; palladium 10% on activated carbon; hydrogen; hydroquinone; In dichloromethane; water; ethyl acetate;

DOI:10.1021/acs.orglett.7b00908

Reference yield:

5-tert-butyl-2'-(trifluoromethoxy)biphenylyl-2-diazonium hexafluoroantimonate + aniline (62-53-3) → trifluoromethylaminobenzene (2070-47-5)

Guidance literature:

5-tert-butyl-2'-(trifluoromethoxy)biphenylyl-2-diazonium hexafluoroantimonate; In dichloromethane; at -100 - -90 ℃; for 1.16667h; Irradiation;

aniline; In dichloromethane; at -90 - -10 ℃; for 3h; Further stages.;

DOI:10.1021/jo070896r

Reference yield:

phenylcarbamic acid chloride (2040-76-8) → trifluoromethylaminobenzene (2070-47-5)

Guidance literature:

With diethyl ether; hydrogen fluoride; at -15 ℃;

upstream raw materials:

phenylcarbamic acid chloride

aniline

Nitrosobenzene

Downstream raw materials:

phenyl-carboximidoyl fluoride