1,1,1,2,2-Pentafluorohexane

Base Information

• Chemical Name: 1,1,1,2,2-Pentafluorohexane
• CAS No.: 94099-50-0
• Molecular Formula: C₆H₉F₅
• Molecular Weight: 176.129
• DSSTox Substance ID: DTXSID40240524
• Wikidata: Q83123435
• Mol file: 94099-50-0.mol

Synonyms:1,1,1,2,2-pentafluorohexane

Chemical Property of 1,1,1,2,2-Pentafluorohexane

Chemical Property:

• Vapor Pressure: 97.8mmHg at 25°C
• Boiling Point: 79.6°Cat760mmHg
• Flash Point: 12.7°C
• Density: 1.136g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 176.06244110
• Heavy Atom Count: 11
• Complexity: 115

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(C(F)(F)F)(F)F

Technology Process of 1,1,1,2,2-Pentafluorohexane

There total 3 articles about 1,1,1,2,2-Pentafluorohexane 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: 61.0%

1,1,1,2,2-pentafluorohex-3-ene → 1,1,1,2,2-pentafluorohexane (94099-50-0)

Guidance literature:

With hydrogen; Rh on carbon; at 25 ℃; for 18h; under 76000 Torr;

DOI:10.1016/0022-1139(93)02960-M

Reference yield:

xenon difluoride (13709-36-9) + trans-1,2-difluorohex-1-enyldifluoroborane (375856-44-3) → 1,1,2-trifluorohex-1-ene (367-37-3) + boron trifluoride (7637-07-2) + trans-1,2-difluoro-1-hexene (102676-08-4,89264-02-8) + 1,1,1,2,2-pentafluorohexane (94099-50-0)

Guidance literature:

In further solvent(s); solid XeF2 added in three portions to a cold (-35°C) stirred solution of trans-C4H9CF=CFBF2 in 1,1,1,3,3-pentafluorobutane; soln. stirredat -35 to -32°C for 1 h; not isolated; detected by (19)F-NMR;

DOI:10.1002/zaac.200300234

Reference yield:

1,1,1,2,2-pentafluorohexan-3-ol (357-45-9) → 1,1,1,2,2-pentafluorohexane (94099-50-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 61 percent / P₂O₅ / up to 200 deg C, 3 h

2: 61 percent / H₂ / Rh/C / 18 h / 25 °C / 76000 Torr

With hydrogen; phosphorus pentoxide; Rh on carbon;

DOI:10.1016/0022-1139(93)02960-M

upstream raw materials:

1,1,1,2,2-pentafluorohexan-3-ol

xenon difluoride

trans-1,2-difluorohex-1-enyldifluoroborane

Refernces

• 1、 Puy, Michael Van Der,Poss, Andrew J.,Persichini, Phillip J.,Ellis, Lois A. S.. "Estimation of hydrocarbon solubilities in hydrofluorocarbons". . p. 215 - 224. Retrieved 2007/10/02.