1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-

Base Information

• Chemical Name: 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-
• CAS No.: 27619-97-2
• Molecular Formula: C8H5 F13 O3 S
• Molecular Weight: 428.171
• Hs Code.: 2904909090
• European Community (EC) Number: 248-580-6
• UNII: 9E5JL7S7WY
• DSSTox Substance ID: DTXSID6067331
• Nikkaji Number: J182.395G
• Wikidata: Q27063662
• Mol file: 27619-97-2.mol

Synonyms:1H,1H,2H,2H-perfluorodecanesulphonic acid;1H,1H,2H,2H-perfluorohexanesulfonic acid;3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate;3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonic acid;3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulfonatato;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate;3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonic acid;4-2 fluorotelomer sulfonate;4-2 fluorotelomer sulfonic acid;4-2 FTS;4:2 fluorotelomer sulfonate;4:2 fluorotelomer sulfonic acid;4:2 FTS;6-2 fluorotelomer sulfonate;6-2 fluorotelomer sulfonic acid;6-2 FTS;6:2 fluorotelomer sulfonate;6:2 fluorotelomer sulfonic acid;6:2 FTS;8-2 fluorotelomer sulfonate;8-2 fluorotelomer sulfonic acid;8-2 FTS;8:2 fluorotelomer sulfonate;8:2 fluorotelomer sulfonic acid;8:2 FTS;fluorotelomer sulfonic acids;FtS 4:2 fluorotelomer sulfonic acid 4:2;FtS 6:2 fluorotelomer sulfonic acid 6:2;FtS 8:2 fluorotelomer sulfonic acid 8:2;FtSA 4:2 fluorotelomer sulfonic acid 4:2;FtSA 6:2 fluorotelomer sulfonic acid 6:2;FtSA 8:2 fluorotelomer sulfonic acid 8:2

Chemical Property of 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-

Chemical Property:

• Vapor Pressure: 0.109mmHg at 25°C
• Boiling Point: 221.2°C at 760 mmHg
• PKA: 1.31±0.50(Predicted)
• Flash Point: 87.6°C
• PSA: 62.75000
• Density: 1,25 g/cm3
• LogP: 5.08390
• Water Solubility.: 658g/L at 20℃
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 7
• Exact Mass: 427.9751813
• Heavy Atom Count: 25
• Complexity: 585

Purity/Quality:

98% or more ^*data from raw suppliers

3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane-1-sulphonicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: PFAS
• Canonical SMILES: C(CS(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Technology Process of 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-

There total 2 articles about 1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- 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:

2-perfluorohexylethanethiol (34451-26-8) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulphonic acid (27619-97-2,80010-37-3)

Guidance literature:

With nitric acid; at 85 - 90 ℃; for 10h;

Reference yield:

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiocyanate (26650-09-9) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulphonic acid (27619-97-2,80010-37-3)

Guidance literature:

With nitric acid; at 80 ℃;

DOI:10.1021/jo00436a005

Reference yield:

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulphonic acid (27619-97-2,80010-37-3) → 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonyl chloride (27619-89-2)

Guidance literature:

With phosphorus pentachloride; trichlorophosphate; at 20 - 60 ℃; for 78h;

upstream raw materials:

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl thiocyanate

2-perfluorohexylethanethiol

Downstream raw materials:

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulfonyl chloride

Refernces