3-Fluorothioanisole

Base Information

• Chemical Name: 3-Fluorothioanisole
• CAS No.: 658-28-6
• Molecular Formula: C7H7FS
• Molecular Weight: 142.197
• Hs Code.: 2930909090
• European Community (EC) Number: 673-652-2
• DSSTox Substance ID: DTXSID70374664
• Nikkaji Number: J380.970F
• Wikidata: Q72477144
• Mol file: 658-28-6.mol

Synonyms:3-Fluorothioanisole;658-28-6;3-Fluoro thioanisole;(3-fluorophenyl)(methyl)sulfane;1-fluoro-3-methylsulfanylbenzene;3-Fluorophenyl Methyl Sulfide;1-Fluoro-3-(methylthio)benzene;1-fluoro-3-(methylsulfanyl)benzene;Benzene, 1-fluoro-3-(methylthio)-;SCHEMBL776328;Methyl[3-fluorophenyl] sulfide;DTXSID70374664;SQXSNYMCORGWCE-UHFFFAOYSA-N;MFCD03789131;AKOS006344967;PS-8999;AC-16441;CS-0194941;F0582;FT-0615671;A835246;J-501212

Chemical Property of 3-Fluorothioanisole

Chemical Property:

• Refractive Index: 1.539
• Boiling Point: 177.5 °C at 760 mmHg
• Flash Point: 61.2 °C
• PSA: 25.30000
• Density: 1.13 g/cm³
• LogP: 2.54760
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.02524956
• Heavy Atom Count: 9
• Complexity: 85

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Fluorothioanisole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=CC(=C1)F

Technology Process of 3-Fluorothioanisole

There total 8 articles about 3-Fluorothioanisole 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: 60.0%

1-fluoro-3-(methylsulfinyl)benzene (658-00-4,209852-82-4) → (3-fluorophenyl)(methyl)sulfide (658-28-6)

Guidance literature:

With tris(pentafluorophenyl)borate; phenylsilane; In toluene; at 60 ℃; for 8h; Inert atmosphere; Schlenk technique; Green chemistry;

DOI:10.1002/ejoc.201700489

Reference yield: 58.0%

Dimethyldisulphide (624-92-0) + 1-Fluoro-3-iodobenzene (1121-86-4) → (3-fluorophenyl)(methyl)sulfide (658-28-6)

Guidance literature:

With tetrabutylammomium bromide; copper(II) acetate monohydrate; potassium hydroxide; In water; at 100 ℃; for 12h; Sealed tube;

DOI:10.1055/s-0040-1707131

Reference yield: 45.0%

Dimethyldisulphide (624-92-0) + 1,3-Difluorobenzene (372-18-9) → (3-fluorophenyl)(methyl)sulfide (658-28-6) + 1,3-bis(methylthio)benzene (2388-69-4)

Guidance literature:

With potassium tert-butylate; In acetonitrile; at 50 ℃; for 6h; Sealed tube;

DOI:10.1016/j.jfluchem.2021.109778

upstream raw materials:

3-fluorothiophenol

dimethyl sulfate

meta-fluoroaniline

3-chlorofluorobenzene

Downstream raw materials:

1-fluoro-3-thiocyanatobenzene

m-Fluorobenzonitrile

2-(3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

(2-bromobenzyl)(3-fluorophenyl)sulfane

Refernces

• 1、 Wang, Ying-Yu,Wu, Xiang-Mei,Yang, Ming-Hua. "Copper-Catalyzed Methylthiolation of Aryl Iodides and Bromides with Dimethyl Disulfide in Water". supporting information. . Retrieved 2020/07/20.
• 2、 Lee, Hong Geun,Milner, Phillip J.,Buchwald, Stephen L.. "Pd-catalyzed nucleophilic fluorination of aryl bromides". supporting information. p. 3792 - 3795. Retrieved 2014/04/03.