S-3-Fluorobenzyl ethanethioate

Base Information

• Chemical Name: S-3-Fluorobenzyl ethanethioate
• CAS No.: 85582-63-4
• Molecular Formula: C9H9FOS
• Molecular Weight: 184.23100
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID101274019
• Mol file: 85582-63-4.mol

Synonyms:S-3-Fluorobenzyl ethanethioate;85582-63-4;S-[(3-fluorophenyl)methyl] ethanethioate;Thioacetic acid S-(3-fluoro-benzyl) ester;S-(3-fluorobenzyl) ethanethioate;S-3-Fluorobenzylethanethioate;DTXSID101274019;AKOS024462996;AM101359;CS-0456432;A863536

Chemical Property of S-3-Fluorobenzyl ethanethioate

Chemical Property:

• PSA: 42.37000
• LogP: 2.60540
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 184.03581424
• Heavy Atom Count: 12
• Complexity: 161

Purity/Quality:

95+% ^*data from raw suppliers

Thioacetic acid S-(3-fluorobenzyl) ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)SCC1=CC(=CC=C1)F

Technology Process of S-3-Fluorobenzyl ethanethioate

There total 1 articles about S-3-Fluorobenzyl ethanethioate 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: 83.0%

1-(Bromomethyl)-3-fluorobenzene (456-41-7) + potassium thioacetate (10387-40-3) → thioacetic acid S-(3-fluorobenzyl) ester (85582-63-4)

Guidance literature:

In acetone; Heating;

DOI:10.1016/j.bmc.2005.07.075

Reference yield: 70.0%

bicyclomycin 2',3'-acetonide + thioacetic acid S-(3-fluorobenzyl) ester (85582-63-4) → 5a-(3-fluorobenzylsulfanyl)dihydrobicyclomycin 2',3'-acetonide

Guidance literature:

With sodium hydroxide; In methanol; water; at 20 ℃; pH=7.0 - 10.5;

DOI:10.1016/j.bmc.2005.07.075

Reference yield:

thioacetic acid S-(3-fluorobenzyl) ester (85582-63-4) → 5a-(3-fluorobenzylsulfanyl)dihydrobicyclomycin

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / NaOH / methanol; H₂O / 20 °C / pH 7.0 - 10.5

2: 59 percent / CF₃CO₂H / methanol; H₂O / 20 °C

With sodium hydroxide; trifluoroacetic acid; In methanol; water; 1: Michael addition;

DOI:10.1016/j.bmc.2005.07.075

upstream raw materials:

1-(Bromomethyl)-3-fluorobenzene

potassium thioacetate

Refernces