S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

Base Information

• Chemical Name: S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate
• CAS No.: 125640-21-3
• Molecular Formula: C12H7F17OS
• Molecular Weight: 522.226
• DSSTox Substance ID: DTXSID30895749
• Nikkaji Number: J2.639.904A
• Wikidata: Q82872050
• Mol file: 125640-21-3.mol

Synonyms:125640-21-3;S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate;1H,1H,2H,2H-Perfluorodecyl thioacetate;1H,1H,2H,2H- PERFLUORODECYL THIOACETATE;SCHEMBL6661234;DTXSID30895749;FCWDPZFBROQQBN-UHFFFAOYSA-N;1H,1H,2H,2H-Perflyorodecyl thioacetate;NS00110061;S-3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl ethanethioate

Chemical Property of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

Chemical Property:

• PSA: 42.37000
• LogP: 6.66560
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 10
• Exact Mass: 521.9946148
• Heavy Atom Count: 31
• Complexity: 665

Purity/Quality:

97% ^*data from raw suppliers

1H,1H,2H,2H-PERFLYORODECYL THIOACETATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Technology Process of S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate

There total 2 articles about S-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl) ethanethioate 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: 81.0%

2-(n-perfluorooctyl)ethyl iodide (2043-53-0,71215-70-8) + potassium thioacetate (10387-40-3) → S-[2-(perfluorooctyl)ethyl]thioacetate (125640-21-3)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 2h;

DOI:10.1021/ol026957j

Reference yield:

thioacetic acid (507-09-5) + 2-(n-perfluorooctyl)ethyl iodide (2043-53-0,71215-70-8) → S-[2-(perfluorooctyl)ethyl]thioacetate (125640-21-3)

Guidance literature:

With sodium methylate; In methanol; at 70 ℃; for 5h;

DOI:10.1016/S0022-1139(00)00215-3

Reference yield: 94.0%

S-[2-(perfluorooctyl)ethyl]thioacetate (125640-21-3) + methyl iodide (74-88-4) → 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl sulfide (478296-48-9)

Guidance literature:

S-[2-(perfluorooctyl)ethyl]thioacetate; With sodium methylate; In methanol; at 0 ℃; for 0.5h;

methyl iodide; In methanol; at 20 ℃; for 1h; Further stages.;

DOI:10.1021/ol026957j

upstream raw materials:

thioacetic acid

2-(n-perfluorooctyl)ethyl iodide

potassium thioacetate

Downstream raw materials:

1H,1H,2H,2H-Perfluorodecanethiol

1,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)disulfide

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl sulfide

Refernces

• 1、 Crich, David,Neelamkavil, Santhosh. "Fluorous dimethyl sulfide: A convenient, odorless, recyclable borane carrier". . p. 4175 - 4177. Retrieved 2007/10/03.