S-Octyl chlorothioformate

Base Information

• Chemical Name: S-Octyl chlorothioformate
• CAS No.: 13889-96-8
• Molecular Formula: C9H17 Cl O S
• Molecular Weight: 208.752
• Hs Code.: 2930909090
• European Community (EC) Number: 237-658-5
• DSSTox Substance ID: DTXSID10930243
• Nikkaji Number: J280.363A
• Wikidata: Q82905509
• Mol file: 13889-96-8.mol

Synonyms:S-octyl chloromethanethioate;13889-96-8;S-Octyl chlorothioformate;s-octyl carbonochloridothioate;Carbonochloridothioic acid, S-octyl ester;CARBONOCHLORIDOTHIOIC ACID, 5-OCTYLESTER;SCHEMBL4660182;DTXSID10930243;EINECS 237-658-5;Chloridothiocarbonic acid S-octyl ester;Carbonochloridothioicacid, S-octyl ester;FT-0770233

Chemical Property of S-Octyl chlorothioformate

Chemical Property:

• Vapor Pressure: 0.0141mmHg at 25°C
• Boiling Point: 258°C at 760 mmHg
• Flash Point: 109.8°C
• PSA: 57.39000
• Density: 1.045g/cm³
• LogP: 4.60220
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 208.0688640
• Heavy Atom Count: 12
• Complexity: 117

Purity/Quality:

99%, ^*data from raw suppliers

CARBONOCHLORIDOTHIOIC ACID,5-OCTYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCSC(=O)Cl

Technology Process of S-Octyl chlorothioformate

There total 5 articles about S-Octyl chlorothioformate 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: 100.0%

phosgene (75-44-5) + hexamethylguanidinium chloride hydrochloride + Octanethiol (111-88-6) → n-octylthiocarbonyl chloride (13889-96-8)

Guidance literature:

With mercury;

Reference yield: 100.0%

Octanethiol (111-88-6) + bis(trichloromethyl) carbonate (32315-10-9) → n-octylthiocarbonyl chloride (13889-96-8)

Guidance literature:

With N-octadecyl-2-(Bu₂N-)pyrrolinium bromide; In various solvent(s); at 0 - 20 ℃;

DOI:10.1081/SCC-120021030

Reference yield:

phosgene (75-44-5) + Octanethiol (111-88-6) → n-octylthiocarbonyl chloride (13889-96-8)

Guidance literature:

N,N,N',N'-tetramethylchlorformamidinium chloride; Ambient temperature;

DOI:10.1039/P29840001971

upstream raw materials:

phosgene

Octanethiol

bis(trichloromethyl) carbonate

Downstream raw materials:

6-{[2-(3-chloro-pyridin-2-yl)-5-methoxy-2H-pyrazole-3-carbonyl]-amino}-7-isopropylcarbamoyl-5-methyl-indazole-2-carbothioic acid S-octyl ester

5-Fluoro-2,4-dioxo-3-phenylsulfanylmethyl-3,4-dihydro-2H-pyrimidine-1-carbothioic acid S-octyl ester

N'-[5-(2-Chloro-4-trifluoromethyl-phenoxy)-2-nitro-phenyl]-N'-methyl-hydrazinecarbothioic acid S-octyl ester

2-chloro-4-trifluoromethyl-3'-(n-octylthio)carbonylhydrazino-4'-nitrodiphenyl ether

Refernces

• 1、 -. "Process for the production of alkyl thiochloroformates". . . Retrieved 2008/06/13.
• 2、 -. "1-(N-Octylthiocarbonyl)-2-(4-thiazolyl)benzimidazole". . . Retrieved 2008/06/13.