4-Methyl-3,5-bis(trifluoromethyl)aniline

Base Information

• Chemical Name: 4-Methyl-3,5-bis(trifluoromethyl)aniline
• CAS No.: 243139-67-5
• Molecular Formula: C₉H₇F₆N
• Molecular Weight: 243.152
• Hs Code.: 2921420090
• DSSTox Substance ID: DTXSID70371173
• Wikidata: Q82158432
• Mol file: 243139-67-5.mol

Synonyms:4-methyl-3,5-bis(trifluoromethyl)aniline;243139-67-5;3,5-Bis(trifluoromethyl)-4-methylaniline;SCHEMBL15914665;DTXSID70371173;JAWFVMIGHVNJHH-UHFFFAOYSA-N;MFCD01631701;AS-50191;O11262

Chemical Property of 4-Methyl-3,5-bis(trifluoromethyl)aniline

Chemical Property:

• Boiling Point: 190.7±40.0 °C(Predicted)
• PKA: 2.58±0.10(Predicted)
• Density: 1.389±0.06 g/cm3(Predicted)
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 243.04826820
• Heavy Atom Count: 16
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

4-Methyl-3,5-bis(trifluoromethyl)aniline 95+% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1C(F)(F)F)N)C(F)(F)F

Technology Process of 4-Methyl-3,5-bis(trifluoromethyl)aniline

There total 3 articles about 4-Methyl-3,5-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: 82.0%

Trimethylboroxine (823-96-1) + 4-bromo-3,5-bis(trifluoromethyl)benzenamine (268733-18-2) → 4-methyl-3,5-bis(trifluoromethyl)aniline (243139-67-5)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In N,N-dimethyl-formamide; Reflux;

DOI:10.1016/j.bmcl.2013.01.055

Reference yield: 67.0%

Trimethyl borate (121-43-7,63156-11-6) + 4-bromo-3,5-bis(trifluoromethyl)benzenamine (268733-18-2) → 4-methyl-3,5-bis(trifluoromethyl)aniline (243139-67-5)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In N,N-dimethyl-formamide; at 110 ℃;

DOI:10.1016/j.bmc.2012.10.056

Reference yield:

3,5-Bis-(trifluoromethyl)aniline (328-74-5) → 4-methyl-3,5-bis(trifluoromethyl)aniline (243139-67-5)

Guidance literature:

Multi-step reaction with 2 steps

1: N-Bromosuccinimide / N,N-dimethyl-formamide

2: potassium carbonate; tetrakis(triphenylphosphine) palladium⁽⁰⁾ / N,N-dimethyl-formamide / Reflux

With N-Bromosuccinimide; tetrakis(triphenylphosphine) palladium⁽⁰⁾; potassium carbonate; In N,N-dimethyl-formamide; 2: |Suzuki-Miyaura Coupling;

DOI:10.1016/j.bmcl.2013.01.055

upstream raw materials:

Trimethyl borate

4-bromo-3,5-bis(trifluoromethyl)benzenamine

3,5-Bis-(trifluoromethyl)aniline

Trimethylboroxine

Downstream raw materials:

5-chloro-2-hydroxy-N-(4-methyl-3,5-bis(trifluoromethyl)phenyl)benzamide

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