1,1,1-Trifluorohexane

Base Information

• Chemical Name: 1,1,1-Trifluorohexane
• CAS No.: 17337-12-1
• Molecular Formula: C6H11F3
• Molecular Weight: 140.149
• Hs Code.: 2903499090
• European Community (EC) Number: 641-293-0
• DSSTox Substance ID: DTXSID90556001
• Nikkaji Number: J1.860.518J
• Wikidata: Q82437463
• Mol file: 17337-12-1.mol

Synonyms:1,1,1-Trifluorohexane;17337-12-1;SCHEMBL61375;DTXSID90556001;ASJIVVAMABTJBX-UHFFFAOYSA-N;NWCOWSHAIBPQKZ-UHFFFAOYSA-N;XRKOOHTZZDPJNE-UHFFFAOYSA-N

Chemical Property of 1,1,1-Trifluorohexane

Chemical Property:

• Refractive Index: 1.3300
• Boiling Point: 97.91°C (rough estimate)
• PSA: 0.00000
• Density: 0.9943 (rough estimate)
• LogP: 3.12900
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 140.08128484
• Heavy Atom Count: 9
• Complexity: 65.2

Purity/Quality:

97% ^*data from raw suppliers

1,1,1-Trifluorohexane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(F)(F)F

Technology Process of 1,1,1-Trifluorohexane

There total 12 articles about 1,1,1-Trifluorohexane 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: 67.0%

2,2,4-trichloro-1,1,1-trifluorohexane → 1-(trifluoromethyl)pentane (17337-12-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; at 220 - 244 ℃; for 4.67h;

DOI:10.1016/S0022-1139(00)80423-6

Reference yield:

amyl iodide (628-17-1) + sodium 2,2,2-trifluoroacetate (2923-18-4) → 1-(trifluoromethyl)pentane (17337-12-1) + pentane (109-66-0,8031-35-4,9078-70-0)

Guidance literature:

With 1-methyl-pyrrolidin-2-one; copper(l) iodide; at 160 ℃; for 4h;

Reference yield:

1,1,1-trifluoro-3-iodopropane (460-37-7,71215-70-8) + 1-iodo-propane (107-08-4) → hexane (110-54-3) + 1,1,1,6,6,6-hexafluorohexane (3834-39-7) + 1-(trifluoromethyl)pentane (17337-12-1)

Guidance literature:

With silver; at -123.1 - 76.9 ℃; Thermodynamic data; activation energy: E(a);

DOI:10.1021/ja00140a023

upstream raw materials:

1-penten

trifluoroacetic acid

hexanoic acid

2,2,2-trifluorodiazoethane

Downstream raw materials:

hexylbenzene