1-Octanesulfonyl chloride

Base Information

• Chemical Name: 1-Octanesulfonyl chloride
• CAS No.: 7795-95-1
• Molecular Formula: C8H17 Cl O2 S
• Molecular Weight: 212.741
• Hs Code.: 2904909090
• European Community (EC) Number: 232-249-8
• UNII: 3SY5PR1EE7
• DSSTox Substance ID: DTXSID4027658
• Nikkaji Number: J149.594A
• Wikidata: Q27257988
• ChEMBL ID: CHEMBL3184616
• Mol file: 7795-95-1.mol

Synonyms:1-Octanesulfonyl chloride;7795-95-1;octane-1-sulfonyl chloride;Octanesulfonyl chloride;1-Octanesulphonyl chloride;UNII-3SY5PR1EE7;3SY5PR1EE7;DTXSID4027658;EINECS 232-249-8;n-Octylsulfonyl Chloride;C8H17ClO2S;octane sulfonyl chloride;octane-1-sulfonylchloride;1-octane sulfonyl chloride;SCHEMBL94158;DTXCID607658;C8-H17-Cl-O2-S;CHEMBL3184616;1-Octanesulfonyl chloride, 97%;WIVNTNLDTMNDNO-UHFFFAOYSA-;Tox21_200714;MFCD00014729;AKOS009159130;FS-4249;s11998;NCGC00248808-01;NCGC00258268-01;CAS-7795-95-1;FT-0608177;O0150;EN300-680921;A853096;Q27257988

Chemical Property of 1-Octanesulfonyl chloride

Chemical Property:

• Appearance/Colour: yellow-brown liquid
• Vapor Pressure: 0.000391mmHg at 25°C
• Melting Point: 14℃
• Refractive Index: n20/D 1.460(lit.)
• Boiling Point: 75 °C0.03 mm Hg(lit.)
• Flash Point: 113 ºC
• PSA: 42.52000
• Density: 1.087
• LogP: 3.99630
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive.: Moisture Sensitive
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 212.0637786
• Heavy Atom Count: 12
• Complexity: 182

Purity/Quality:

99.0%Min ^*data from raw suppliers

1-Octanesulfonyl Chloride >95.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34-37
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCS(=O)(=O)Cl
• Uses: 1-Octanesulfonyl chloride is suitable for use in the preparation of 1-alkyl-3-methylimidazolium alkylsulfonates (ionic liquids).

Technology Process of 1-Octanesulfonyl chloride

There total 14 articles about 1-Octanesulfonyl chloride 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: 97.5%

Octanethiol (111-88-6) → 1-chlorooctanesulphonyl chloride (4127-28-0) + 1-octanesulfinic acid (3944-71-6) + octane-1-sulfonyl chloride (7795-95-1) + S-octyl octane-1-sulfonothiolate (7651-62-9) + Octanesulfinyl chloride (72394-49-1)

Guidance literature:

With water; chlorine; Industry scale;

Reference yield: 97.0%

Octanethiol (111-88-6) → octane-1-sulfonyl chloride (7795-95-1)

Guidance literature:

With thionyl chloride; dihydrogen peroxide; In water; acetonitrile; at 25 ℃; for 0.0166667h;

DOI:10.1021/jo901924m

Reference yield: 97.0%

Octanethiol (111-88-6) → 6-methylheptane-1-sulfonyl chloride + 1-chlorooctanesulphonyl chloride (4127-28-0) + 1-chlorooctanesulphinyl chloride + 1-octanesulfinic acid (3944-71-6) + octane-1-sulfonyl chloride (7795-95-1) + 1-octanesulfonic acid (3944-72-7) + S-octyl octane-1-sulfonothiolate (7651-62-9)

Guidance literature:

With hydrogenchloride; water; chlorine; at 6 - 20 ℃; for 6 - 9h; Industry scale;

upstream raw materials:

Octanethiol

S,S-dioctyl dithiocarbonate

octyl benzyl sulfide

sodium octylsulfonate

Downstream raw materials:

ethyl octanesulfonate

Perfluorooctane

perfluorooctyl sulfofluorure

1-octanesulfonamide

Refernces

• 1、 Zhong, Dayou,Wu, Di,Zhang, Yan,Lu, Zhiwu,Usman, Muhammad,Liu, Wei,Lu, Xiuqiang,Liu, Wen-Bo. "Synthesis of Sultams and Cyclic N-Sulfonyl Ketimines via Iron-Catalyzed Intramolecular Aliphatic C-H Amidation". supporting information. p. 5808 - 5812. Retrieved 2019/08/26.
• 2、 Qiu, Kui,Wang, Rennan. "Tert -Butyl Hypochlorite Mediated Oxidative Chlorination of S -Alkylisothiourea Salts: Synthesis of Sulfonyl Chlorides". . p. 3186 - 3190. Retrieved 2015/10/19.