Acetic acid, difluoro(phenylthio)-, ethyl ester

Base Information

• Chemical Name: Acetic acid, difluoro(phenylthio)-, ethyl ester
• CAS No.: 101068-11-5
• Molecular Formula: C10H10F2O2S
• Molecular Weight: 232.251
• DSSTox Substance ID: DTXSID20444765
• Nikkaji Number: J918.735I
• Wikidata: Q82263020
• Mol file: 101068-11-5.mol

Synonyms:Acetic acid, difluoro(phenylthio)-, ethyl ester;difluoro-phenylsulfanyl-acetic acid ethyl ester;101068-11-5;ethyl 2,2-difluoro-2-(phenylthio)acetate;SCHEMBL2320350;DTXSID20444765;ethyl difluoro(phenylsulfanyl)acetate;Difluoro(phenylthio)acetic acid ethyl ester

Chemical Property of Acetic acid, difluoro(phenylthio)-, ethyl ester

Chemical Property:

• PSA: 51.60000
• LogP: 2.93460
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 232.03695706
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)C(F)(F)SC1=CC=CC=C1

Technology Process of Acetic acid, difluoro(phenylthio)-, ethyl ester

There total 12 articles about Acetic acid, difluoro(phenylthio)-, ethyl 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: 95.0%

Ethyl bromodifluoroacetate (667-27-6) + thiophenol (108-98-5) → ethyl 2,2-difluoro-2-(phenylthio)acetate (101068-11-5)

Guidance literature:

thiophenol; With sodium hydride; In N,N-dimethyl-formamide; mineral oil; at 0 ℃; Inert atmosphere;

Ethyl bromodifluoroacetate; In N,N-dimethyl-formamide; mineral oil; at 0 - 40 ℃; for 21h; Inert atmosphere;

DOI:10.1016/j.tet.2019.04.037

Reference yield: 85.0%

ethyl phenylsulfenylacetate (7605-25-6) → ethyl 2-fluoro-2-(phenylsulfanyl)acetate (106372-59-2) + ethyl 2,2-difluoro-2-(phenylthio)acetate (101068-11-5)

Guidance literature:

With triethylamine tris(hydrogen fluoride); Electrochemical reaction; Sonication; Ionic liquid;

DOI:10.1039/b817860g

Reference yield: 80.0%

ethyl phenylsulfenylacetate (7605-25-6) → ethyl 2,2-difluoro-2-(phenylthio)acetate (101068-11-5)

Guidance literature:

With 4-Methyl-2,3-difluoro-iodobenzene; In dichloromethane; at 0 ℃;

DOI:10.1016/S0040-4039(00)00616-X

upstream raw materials:

ethyl 2-fluoro-2-(phenylsulfanyl)acetate

ethyl phenylsulfenylacetate

Ethyl bromodifluoroacetate

thiophenol

Downstream raw materials:

2-(phenylthio)-2,2,2',4'-tetrafluoroacetophenone

Ethyl 2,2-Difluoro-2-cyclohexylacetate

α,α-Difluoro-α-(phenylthio)acetamide

2-(phenylthio)ethanol

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