Octafluorotoluene

Base Information

• Chemical Name: Octafluorotoluene
• CAS No.: 434-64-0
• Molecular Formula: C7F8
• Molecular Weight: 236.064
• Hs Code.: 29039990
• European Community (EC) Number: 207-104-7
• NSC Number: 88302
• UNII: 4EFB94M9FV
• DSSTox Substance ID: DTXSID1059993
• Nikkaji Number: J48.035E
• Wikipedia: Perfluorotoluene
• Wikidata: Q21099639
• ChEMBL ID: CHEMBL455799
• Mol file: 434-64-0.mol

Synonyms:octafluorotoluene;perfluorotoluene

Chemical Property of Octafluorotoluene

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Melting Point: -65.6 °C
• Refractive Index: n20/D 1.368(lit.)
• Boiling Point: 103.126 °C at 760 mmHg
• Flash Point: 20.556 °C
• Density: 1.639 g/cm³
• Storage Temp.: Flammables area
• Solubility.: Chloroform (Soluble), Methanol (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 235.98722530
• Heavy Atom Count: 15
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

Octafluorotoluene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi,Xn
• Statements: 11-36/37/38-36/38-20/22
• Safety Statements: 16-26

MSDS Files:

Useful:

• Chemical Classes: Other Classes -> Halogenated Monoaromatics
• Canonical SMILES: C1(=C(C(=C(C(=C1F)F)F)F)F)C(F)(F)F

Technology Process of Octafluorotoluene

There total 43 articles about Octafluorotoluene 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: 90.0%

nBu4N+[Cu(2,3,4,5,6-pentafluorophenyl)(CF3)3]- → perfluorotoluene (434-64-0)

Guidance literature:

In 1,2-dichloro-ethane; at 95 ℃; Kinetics; Glovebox; Inert atmosphere;

DOI:10.1002/anie.201904041

Reference yield: 43.0%

Pentafluorobenzene (363-72-4) + (1,10-phenanthroline)(trifluoromethyl)copper (I) → decafluorobiphenyl (434-90-2) + perfluorotoluene (434-64-0)

Guidance literature:

With di-tert-butyl peroxide; sodium t-butanolate; In 1,2-dichloro-ethane; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1021/ja209992w

Reference yield: 9.0%

pentafluorophenylcopper-phenanthroline complex (1078738-56-3) + Pentafluorobenzene (363-72-4) + (trifluoromethyl)trimethylsilane (81290-20-2) → decafluorobiphenyl (434-90-2) + perfluorotoluene (434-64-0)

Guidance literature:

With di-tert-butyl peroxide; sodium acetate; sodium t-butanolate; In 1,2-dichloro-ethane; at 80 ℃; for 3h; Inert atmosphere;

DOI:10.1021/ja209992w

upstream raw materials:

perfluoro(methylcyclohexane)

2,3,4,5,6-pentachloro-1-(trifluoromethyl)benzene

Hexafluorobenzene

Bromotrifluoromethane

Downstream raw materials:

Pentafluorobenzoic acid

perfluoro-para-cymene

Perfluorpentaaethylmethylbenzol

3,3,3-Trifluoro-2-(2,3,5,6-tetrafluoro-4-trifluoromethyl-phenyl)-2-trifluoromethyl-propionic acid ethyl ester

Refernces

• 1、 Weigert, F. J.. "(Perfluoroalkyl)polyfluoroarenes by copper-promoted cross-coupling of perfluoroalkyl halides and polyfluoroarenes". . p. 1 - 9. Retrieved 1993.
• 2、 Chu, Lingling,Qing, Feng-Ling. "Copper-catalyzed direct C-H oxidative trifluoromethylation of heteroarenes". supporting information; experimental part. p. 1298 - 1304. Retrieved 2012/02/16.
• 3、 Zonov, Yaroslav V.,Karpov, Victor M.,Platonov, Vyacheslav E.,Rybalova, Tatjana V.,Gatilov, Yuri V.. "Oxygen replacement by fluorine in carbonyl derivatives of perfluoroaromatic compounds and isomerization of perfluoroindan-1,3-dione to perfluoro-3-methylenephthalide under the action of HF/SbF5". . p. 1574 - 1583. Retrieved 2008/09/18.