Ethanethioic acid, S-(2,2,2-trifluoroethyl) ester

Base Information

• Chemical Name: Ethanethioic acid, S-(2,2,2-trifluoroethyl) ester
• CAS No.: 14897-48-4
• Molecular Formula: C4H5F3OS
• Molecular Weight: 158.144
• DSSTox Substance ID: DTXSID00467816
• Wikidata: Q82294894
• Mol file: 14897-48-4.mol

Synonyms:Ethanethioic acid, S-(2,2,2-trifluoroethyl) ester;14897-48-4;DTXSID00467816

Chemical Property of Ethanethioic acid, S-(2,2,2-trifluoroethyl) ester

Chemical Property:

• Boiling Point: 102.3±40.0 °C(Predicted)
• PSA: 42.37000
• Density: 1.295±0.06 g/cm3(Predicted)
• LogP: 1.82840
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 158.00132044
• Heavy Atom Count: 9
• Complexity: 109

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC(F)(F)F

Technology Process of Ethanethioic acid, S-(2,2,2-trifluoroethyl) ester

There total 2 articles about Ethanethioic acid, S-(2,2,2-trifluoroethyl) 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: 33.0%

(2-nitroethenyl)benzene (102-96-5) + C5H5F3O3S (1323421-97-1) → S-(2,2,2-trifluoroethyl) ethanethioate (14897-48-4) + C12H12F3NO3S

Guidance literature:

With methyl-bis-(2-phenoxy-ethyl)-amine; In tetrahydrofuran; at 20 ℃; for 25h; Temperature; Time; Reagent/catalyst;

DOI:10.1039/c5sc02563j

Reference yield:

2,2,2-trifluoroethanethiol (1544-53-2) + 1-acetylsulfanyl-4-nitro-benzene (15119-62-7) → S-(2,2,2-trifluoroethyl) ethanethioate (14897-48-4) + para-nitrobenzenethiol (1849-36-1)

Guidance literature:

at 25 ℃; Equilibrium constant;

DOI:10.1021/ja00444a023

Reference yield: 87.0%

iodobenzene (591-50-4) + S-(2,2,2-trifluoroethyl) ethanethioate (14897-48-4) → 2,2,2-trifluoroethyl phenyl sulfide (2262-07-9)

Guidance literature:

With benzylamine; copper(I) bromide; In neat (no solvent); at 110 ℃; for 6h; Reagent/catalyst; Solvent; Temperature; Catalytic behavior; Inert atmosphere; Sealed tube;

DOI:10.1016/j.jfluchem.2020.109464

upstream raw materials:

2,2,2-trifluoroethanethiol

1-acetylsulfanyl-4-nitro-benzene

(2-nitroethenyl)benzene

C₅H₅F₃O₃S

Downstream raw materials:

2,2,2-trifluoroethanethiol

acetic acid

(2,2,2-trifluoroethyl) (4-methylphenyl) sulfide

2-(2,2,2-trifluoroethylthio)pyridine

Refernces