1-Ethyl-3-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Ethyl-3-(trifluoromethyl)benzene
• CAS No.: 27190-70-1
• Molecular Formula: C9H9F3
• Molecular Weight: 174.166
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID90565552
• Nikkaji Number: J2.308.542I
• Wikidata: Q82450707

Synonyms:1-Ethyl-3-(trifluoromethyl)benzene;27190-70-1;SCHEMBL46757;DTXSID90565552;ARPNWQBSPRIYRH-UHFFFAOYSA-N;CKQINTYJQOUAOQ-UHFFFAOYSA-N;3-ethyl-1-(trifluoromethyl)benzene

Chemical Property of 1-Ethyl-3-(trifluoromethyl)benzene

Chemical Property:

• Boiling Point: 146.4±35.0 °C(Predicted)
• PSA: 0.00000
• Density: 1.118±0.06 g/cm3(Predicted)
• LogP: 3.26780
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 174.06563477
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

1-Ethyl-3-(trifluoromethyl)benzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC1=CC(=CC=C1)C(F)(F)F

Technology Process of 1-Ethyl-3-(trifluoromethyl)benzene

There total 13 articles about 1-Ethyl-3-(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: 91.0%

4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane (1190235-39-2) + methyl iodide (74-88-4) → m-ethyl-α,α,α-trifluorotoluene (27190-70-1)

Guidance literature:

4,4,5,5-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,2-dioxaborolane; With bis(tri-t-butylphosphine)palladium⁽⁰⁾; cesium fluoride; In water; N,N-dimethyl-formamide; at 80 ℃; for 0.0166667h; Inert atmosphere; Schlenk technique;

methyl iodide; In water; N,N-dimethyl-formamide; at 80 ℃; for 0.0833333h; Inert atmosphere; Schlenk technique;

DOI:10.1039/c3ra40815a

Reference yield: 16.0%

3-(trifluoromethyl)styrene (402-24-4) + aniline (62-53-3) → m-ethyl-α,α,α-trifluorotoluene (27190-70-1) + N-(2-(3-Trifluoromethylphenyl)ethyl)aniline + 2-(3-Trifluoromethylphenylmethyl)-3-(3-trifluoromethylphenyl)quinoline

Guidance literature:

With triphenylphosphine; bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; In toluene; at 140 ℃; for 48h;

DOI:10.1002/1521-3765(20000717)6:14<2513::AID-CHEM2513>3.0.CO;2-V

Reference yield:

3-bromo-1-trifluoromethylbenzene (401-78-5) + ethylmagnesium chloride (2386-64-3) → α,α,α-trifluorotoluene (98-08-8) + m-ethyl-α,α,α-trifluorotoluene (27190-70-1)

Guidance literature:

NiCl₂[1,2-bis(diphenylphosphine)]; In tetrahydrofuran; at 20 - 25 ℃; for 3h;

DOI:10.1016/j.tetlet.2006.03.076

upstream raw materials:

morpholine

3-(trifluoromethyl)styrene

aniline

((S)-1-Phenyl-ethyl)-[(S)-1-(3-trifluoromethyl-phenyl)-ethyl]-amine

Downstream raw materials:

2-nitro-3-ethyl benzotrifluoride

2-nitro-5-ethylbenzotrifluoride

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