Carbonochloridothioic acid, S-(phenylmethyl) ester

Base Information

• Chemical Name: Carbonochloridothioic acid, S-(phenylmethyl) ester
• CAS No.: 37734-45-5
• Molecular Formula: C8H7 Cl O S
• Molecular Weight: 186.662
• Hs Code.: 2930909090
• European Community (EC) Number: 609-472-8
• UNII: W6ZSB248DV
• DSSTox Substance ID: DTXSID9027996
• Nikkaji Number: J1.585.891E
• Wikidata: Q27292418
• Mol file: 37734-45-5.mol

Synonyms:Carbonochloridothioic acid, S-(phenylmethyl) ester;37734-45-5;UNII-W6ZSB248DV;W6ZSB248DV;Formic acid, chlorothio-, S-benzyl ester;S-benzyl chlorothiocarbonate;Benzylthiocarbonylchlorid;SCHEMBL6790276;(Benzylthio)formic acid chloride;DTXSID9027996;S-BENZYL CHLOROTHIOFORMATE;(BENZYLTHIO)CARBONYL CHLORIDE;J1.585.891E;CHLORIDOTHIOCARBONIC ACID S-BENZYL ESTER;S-(phenylmethyl) estercarbonochloridothioic acid;Q27292418

Chemical Property of Carbonochloridothioic acid, S-(phenylmethyl) ester

Chemical Property:

• Vapor Pressure: 0.0123mmHg at 25°C
• Boiling Point: 260.3°C at 760 mmHg
• Flash Point: 111.2°C
• PSA: 42.37000
• Density: 1.289g/cm³
• LogP: 3.27860
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 185.9906137
• Heavy Atom Count: 11
• Complexity: 132

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CSC(=O)Cl

Technology Process of Carbonochloridothioic acid, S-(phenylmethyl) ester

There total 7 articles about Carbonochloridothioic acid, S-(phenylmethyl) ester 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: 76.0%

S-benzyl O-ethylxanthate (2943-26-2) → benzyl chlorothioformate (37734-45-5)

Guidance literature:

With oxalyl dichloride; In acetonitrile; for 6h;

DOI:10.1055/s-2007-983756

Reference yield: 73.0%

diethyl ether (60-29-7,927820-24-4) + bis(trichloromethyl) carbonate (32315-10-9) + phenylmethanethiol (100-53-8) → benzyl chlorothioformate (37734-45-5)

Guidance literature:

With triethylamine; In dichloromethane;

Reference yield: 71.0%

phenylmethanethiol (100-53-8) → benzyl chlorothioformate (37734-45-5) + cyclopentyl chlorothiolformate (60756-05-0)

Guidance literature:

upstream raw materials:

phosgene

phenylmethanethiol

bis(trichloromethyl) carbonate

S-benzyl O-ethylxanthate

Downstream raw materials:

N-benzylsulfanylcarbonyl-L-alanine

N-benzylsulfanylcarbonyl-DL-alanine

N-benzylsulfanylcarbonyl-glycine

(3-Benzylsulfanylcarbonylamino-phenyl)-carbamic acid phenyl ester

Refernces

• 1、 Su,Zhang,Liang. "A convenient, one-pot synthesis of thiocarbamates using bis(trichloromethyl) carbonate". . p. 404 - 410. Retrieved 2007/10/03.
• 2、 -. "Antipicornaviral compounds and methods for their use and preparation". . . Retrieved 2008/06/13.