4,4,4-Trifluorobutylbenzene

Base Information

• Chemical Name: 4,4,4-Trifluorobutylbenzene
• CAS No.: 104315-86-8
• Molecular Formula: C10H11 F3
• Molecular Weight: 188.193
• Hs Code.: 2903999090
• DSSTox Substance ID: DTXSID50380364
• Nikkaji Number: J2.106.754G
• Wikidata: Q82170559
• Mol file: 104315-86-8.mol

Synonyms:4,4,4-trifluorobutylbenzene;104315-86-8;(4,4,4-trifluorobutyl)benzene;Benzene,(4,4,4-trifluorobutyl)-;(4,4,4-Trifluorobut-1-yl)benzene 97;(4,4,4-Trifluorobut-1-yl)benzene;4,4,4-tris(fluoranyl)butylbenzene;SCHEMBL8082932;DTXSID50380364;UCWCZSLUBQJLEY-UHFFFAOYSA-N;FT-0604736;A800952

Chemical Property of 4,4,4-Trifluorobutylbenzene

Chemical Property:

• Vapor Pressure: 1.35mmHg at 25°C
• Refractive Index: 1.443
• Boiling Point: 78-79/19mm
• Flash Point: 53.2°C
• PSA: 0.00000
• Density: 1.096g/cm³
• LogP: 3.57160
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 188.08128484
• Heavy Atom Count: 13
• Complexity: 134

Purity/Quality:

97% ^*data from raw suppliers

(4,4,4-TRIFLUOROBUT-1-YL)BENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4,4,4-Trifluorobutylbenzene

There total 23 articles about 4,4,4-Trifluorobutylbenzene 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: 98.0%

iodobenzene (591-50-4) + 1-Bromo-4,4,4-trifluorobutane (406-81-5) → 1-trifluoromethyl-3-phenylpropane (104315-86-8)

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 12h; Inert atmosphere; Sealed tube; Irradiation;

DOI:10.1021/acs.joc.6b02830

Reference yield: 85.0%

styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + 2,2,2-trifluorodiazoethane (371-67-5) → 1-trifluoromethyl-3-phenylpropane (104315-86-8)

Guidance literature:

With tris(bipyridine)ruthenium(II) dichloride hexahydrate; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; para-thiocresol; In dichloromethane; at 25 ℃; for 12h; Inert atmosphere; Irradiation;

DOI:10.1021/jacs.0c05183

Reference yield: 78.0%

1,1,1-trifluoro-3-iodo-4-phenylbutane (104315-85-7) → 1-trifluoromethyl-3-phenylpropane (104315-86-8)

Guidance literature:

With tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile); In benzene; at 50 ℃; for 0.5h;

DOI:10.1246/cl.1985.1689

upstream raw materials:

1,1,1-trifluoro-3-iodo-4-phenylbutane

1-Bromo-3-phenylpropane

(trifluoromethyl)trimethylsilane

allylbenzene