1-Butyl-4-(trifluoromethyl)benzene

Base Information

• Chemical Name: 1-Butyl-4-(trifluoromethyl)benzene
• CAS No.: 61342-04-9
• Molecular Formula: C11H13F3
• Molecular Weight: 202.219
• European Community (EC) Number: 943-573-0
• DSSTox Substance ID: DTXSID40522418
• Nikkaji Number: J1.838.528G
• Wikidata: Q82387657
• Mol file: 61342-04-9.mol

Synonyms:4-n-Butylbenzotrifluoride;1-butyl-4-(trifluoromethyl)benzene;61342-04-9;4-Butylbenzotrifluoride;MFCD14525528;4-butyltrifluoromethylbenzene;SCHEMBL3910376;DTXSID40522418;AKOS005257951;MS-20580;CS-0363839

Chemical Property of 1-Butyl-4-(trifluoromethyl)benzene

Chemical Property:

• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 202.09693490
• Heavy Atom Count: 14
• Complexity: 154

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)C(F)(F)F

Technology Process of 1-Butyl-4-(trifluoromethyl)benzene

There total 25 articles about 1-Butyl-4-(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: 96.0%

1-bromo-butane (109-65-9) + p-trifluoromethylphenyl bromide (402-43-7) → 1-butyl-4-(trifluoromethyl)benzene (61342-04-9)

Guidance literature:

With triethanolamine; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; [Ni(2,2′:6′,2''-terpyridine)(pyridine)(CH₃CN)₂](PF₆)₂; In acetonitrile; at 23 - 28 ℃; for 18h; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1021/acs.joc.6b02830

Reference yield: 95.0%

Togni's reagent (887144-97-0) + potassium (4-n-butylphenyl)trifluoroborate (1412414-09-5) → 1-butyl-4-(trifluoromethyl)benzene (61342-04-9)

Guidance literature:

With [2,2]bipyridinyl; copper(II) trifluoroacetate; In acetonitrile; at 20 ℃; for 12h; Schlenk technique; Inert atmosphere; Molecular sieve;

DOI:10.1016/j.tet.2012.09.083

Reference yield: 92.0%

butylboronic acid (4426-47-5) + p-trifluoromethylphenyl bromide (402-43-7) → 1-butyl-4-(trifluoromethyl)benzene (61342-04-9)

Guidance literature:

With sodium hydroxide; triisopropyl phosphite; palladium diacetate; In tetrahydrofuran; water; isopropyl alcohol; at 105 ℃; Product distribution / selectivity;

upstream raw materials:

n-butyl magnesium bromide

4-chlorobenzotrifluoride

butylboronic acid

p-trifluoromethylphenyl bromide