3-Methyl-4-(trifluoromethoxy)aniline

Base Information

• Chemical Name: 3-Methyl-4-(trifluoromethoxy)aniline
• CAS No.: 183945-52-0
• Molecular Formula: C₈H₈F₃NO
• Molecular Weight: 191.153
• DSSTox Substance ID: DTXSID70441704
• Wikidata: Q82258592
• Mol file: 183945-52-0.mol

Synonyms:3-methyl-4-(trifluoromethoxy)aniline;183945-52-0;2-methyl-4-amino-1-trifluoromethoxy-benzene;Benzenamine, 3-methyl-4-(trifluoromethoxy)-;SCHEMBL9204260;DTXSID70441704;XUHCPLRDLVPBFX-UHFFFAOYSA-N;CL9249;MFCD18399693;AKOS016845798;DS-4758;CS-0042400;FT-0705578;EN300-142281;A880802

Chemical Property of 3-Methyl-4-(trifluoromethoxy)aniline

Chemical Property:

• Boiling Point: 199.1±35.0 °C(Predicted)
• PKA: 3.86±0.10(Predicted)
• PSA: 35.25000
• Density: 1.288±0.06 g/cm3(Predicted)
• LogP: 3.05700
• Storage Temp.: Keep in dark place,Inert atmosphere,Room temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 191.05579836
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

98% ^*data from raw suppliers

3-Methyl-4-(trifluoromethoxy)aniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)N)OC(F)(F)F

Technology Process of 3-Methyl-4-(trifluoromethoxy)aniline

There total 4 articles about 3-Methyl-4-(trifluoromethoxy)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:

antimony(III) fluoride (7783-56-4) + 1-(bromodifluoromethoxy)-2-methyl-4-nitro-benzene (183945-50-8) → 2-methyl-4-amino-1-trifluoromethoxy-benzene (183945-52-0) + 1-trifluoromethoxy-2-methyl-4-nitro-benzene (183945-51-9)

Guidance literature:

antimonypentachloride;

Reference yield:

1-trifluoromethoxy-2-methyl-4-nitro-benzene (183945-51-9) → 2-methyl-4-amino-1-trifluoromethoxy-benzene (183945-52-0)

Guidance literature:

With hydrogenchloride; iron; In toluene; for 2h;

DOI:10.1021/jm9604437

Reference yield:

2-methyl-4-nitrophenol (99-53-6) → 2-methyl-4-amino-1-trifluoromethoxy-benzene (183945-52-0)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) NaOEt, EtOH, 2.) ethanethiol / 2.) DMF, 70 deg C, 10 h

2: 83 percent / SbF₃, SbCl₅ / 4 h / 175 °C

3: Fe, conc. HCl / toluene / 2 h

With hydrogenchloride; ethanol; antimonypentachloride; sodium ethanolate; antimony(III) fluoride; iron; ethanethiol; In toluene;

DOI:10.1021/jm9604437

upstream raw materials:

1-trifluoromethoxy-2-methyl-4-nitro-benzene

2-methyl-4-nitrophenol

1-(bromodifluoromethoxy)-2-methyl-4-nitro-benzene

antimony(III) fluoride

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