3,4-Bis(trifluoromethyl)aniline

Base Information

• Chemical Name: 3,4-Bis(trifluoromethyl)aniline
• CAS No.: 2965-07-3
• Molecular Formula: C8H5F6N
• Molecular Weight: 229.125
• Hs Code.: 2921420090
• European Community (EC) Number: 674-913-3
• DSSTox Substance ID: DTXSID30364283
• Wikidata: Q82148143
• Mol file: 2965-07-3.mol

Synonyms:3,4-bis(trifluoromethyl)aniline;2965-07-3;MFCD01312619;Benzenamine, 3,4-bis(trifluoromethyl)-;Enamine_004285;3,4-bistrifluoromethylaniline;SCHEMBL827884;3,4-bistrifluoromethyl-aniline;DTXSID30364283;HMS1406C17;AKOS001073822;PS-7735;SB77203;4-Amino-1,2-di(trifluoromethyl)benzene;NCGC00322446-01;AB01317720-02;A902058;Z56862386

Chemical Property of 3,4-Bis(trifluoromethyl)aniline

Chemical Property:

• Vapor Pressure: 0.636mmHg at 25°C
• Boiling Point: 187.3oC at 760 mmHg
• PKA: 1.54±0.10(Predicted)
• Flash Point: 67oC
• PSA: 26.02000
• Density: 1.513g/cm3
• LogP: 3.88760
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 229.03261814
• Heavy Atom Count: 15
• Complexity: 220

Purity/Quality:

98%Min ^*data from raw suppliers

3,4-Bis(trifluoromethyl)aniline 98% ^*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(F)(F)F)C(F)(F)F

Technology Process of 3,4-Bis(trifluoromethyl)aniline

There total 6 articles about 3,4-Bis(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: 100.0%

3,4-bis(trifluoromethyl)nitrobenzene (1978-20-7) → 3,4-Bis(trifluoromethyl)aniline (2965-07-3)

Guidance literature:

With palladium 10% on activated carbon; In methanol; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.1c00976

Reference yield:

o-trifluoromethyl-α,α-dichlorotoluene (707-72-2) → 3,4-Bis(trifluoromethyl)aniline (2965-07-3)

Guidance literature:

Multi-step reaction with 4 steps

1: Cl₂ / Irradiation

2: HF

3: HNO₃, H₂SO₄

4: H₂ / Raney-Ni

With sulfuric acid; hydrogen fluoride; hydrogen; nitric acid; chlorine; nickel;

DOI:10.1039/jr9600004003

Reference yield:

o-dichloromethyltrichloromethylbenzene (2741-57-3) → 3,4-Bis(trifluoromethyl)aniline (2965-07-3)

Guidance literature:

Multi-step reaction with 5 steps

1: HF

2: Cl₂ / Irradiation

3: HF

4: HNO₃, H₂SO₄

5: H₂ / Raney-Ni

With sulfuric acid; hydrogen fluoride; hydrogen; nitric acid; chlorine; nickel;

DOI:10.1039/jr9600004003

upstream raw materials:

3,4-bis(trifluoromethyl)nitrobenzene

o-trifluoromethyl-α,α-dichlorotoluene

o-dichloromethyltrichloromethylbenzene

4-nitro-2-trifluoromethyl-aniline

Downstream raw materials:

3,4-bis(trifluoromethyl)benzonitrile

Refernces

• 1、 -. "Glycine receptor antagonists and the use thereof". . . Retrieved 2008/06/13.