2-(Perfluorobutyl)ethanethiol

Base Information

• Chemical Name: 2-(Perfluorobutyl)ethanethiol
• CAS No.: 34451-25-7
• Molecular Formula: C6H5F9S
• Molecular Weight: 280.15
• European Community (EC) Number: 268-781-2,621-025-9
• UNII: Z3A52935OO
• DSSTox Substance ID: DTXSID40880388
• Nikkaji Number: J2.606.757J
• Wikidata: Q27294943
• Mol file: 34451-25-7.mol

Synonyms:34451-25-7;2-(Perfluorobutyl)ethanethiol;3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexanethiol;3,3,4,4,5,5,6,6,6-nonafluorohexane-1-thiol;68140-20-5;1-Hexanethiol, 3,3,4,4,5,5,6,6,6-nonafluoro-;Z3A52935OO;1H,1H,2H,2H-Perfluoro-1-hexanethiol;UNII-Z3A52935OO;1h,1h,2h,2h-perfluorohexanethiol;UNII-6YB1QSX4GF;6YB1QSX4GF;SCHEMBL624254;3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexyl mercaptan;DTXSID40880388;GQJXVHYUQPXZOL-UHFFFAOYSA-N;EINECS 268-781-2;MFCD04038393;AKOS015898341;Thiols, C6-12, gamma-omega-perfluoro;Thiols, C6-12, .gamma.-.omega.-perfluoro;J-019615;Q27294943;3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexanethiol, >=97.0% (GC)

Chemical Property of 2-(Perfluorobutyl)ethanethiol

Chemical Property:

• PSA: 38.80000
• LogP: 3.77450
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 279.99682479
• Heavy Atom Count: 16
• Complexity: 243

Purity/Quality:

98%Min ^*data from raw suppliers

1H,1H,2H,2H-Perfluoro-1-hexanethiol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB
• Canonical SMILES: C(CS)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

Technology Process of 2-(Perfluorobutyl)ethanethiol

There total 6 articles about 2-(Perfluorobutyl)ethanethiol 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: 85.0%

3,3,4,4,5,5,6,6,6-nonafluorohexyliodide (2043-55-2,71215-70-8) → 3,3,4,4,5,5,6,6,6-nonafluoro-hexane-1-thiol (34451-25-7)

Guidance literature:

With thiourea; In ethanol; at 80 ℃;

DOI:10.1016/S0022-1139(00)80545-X

Reference yield: 50.0%

3,3,4,4,5,5,6,6,6-nonafluorohexyl thioacetate → 3,3,4,4,5,5,6,6,6-nonafluoro-hexane-1-thiol (34451-25-7) + 1,1,1,2,2,3,3,4,4-nonafluoro-6-(3,3,4,4,5,5,6,6,6-nonafluoro-hexyldisulfanyl)-hexane

Guidance literature:

With sodium hydroxide; In methanol; for 3h; Heating;

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

Reference yield:

3,3,4,4,5,5,6,6,6-nonafluorohexyl thioacetate → 3,3,4,4,5,5,6,6,6-nonafluoro-hexane-1-thiol (34451-25-7)

Guidance literature:

With methanol; sodium methylate; In tetrahydrofuran; at 0 - 20 ℃; for 1.25h;

upstream raw materials:

3,3,4,4,5,5,6,6,6-nonafluorohexyliodide

toluene-4-sulfonic acid 3,3,4,4,5,5,6,6,6-nonafluorohexyl ester

Downstream raw materials:

2-(3,3,4,4,5,5,6,6,6-Nonafluoro-hexylsulfanyl)-1-phenyl-ethanone

2-(3,3,4,4,5,5,6,6,6-Nonafluoro-hexane-1-sulfonyl)-1-phenyl-ethanone

C₁₅H₁₅F₉OS

C₂₇H₃₁F₉OS