2,6-Dimethylthioanisole

Base Information

• Chemical Name: 2,6-Dimethylthioanisole
• CAS No.: 4163-79-5
• Molecular Formula: C9H12S
• Molecular Weight: 152.26
• Hs Code.: 2930909090
• European Community (EC) Number: 673-601-4
• DSSTox Substance ID: DTXSID50335475
• Nikkaji Number: J1.023.970B
• Wikidata: Q82101889
• Mol file: 4163-79-5.mol

Synonyms:2,6-Dimethylthioanisole;4163-79-5;1,3-dimethyl-2-methylsulfanylbenzene;2,6-dimethylphenyl methyl sulfane;Methyl 2,6-dimethylphenyl sulfide;1,3-dimethyl-2-(methylsulfanyl)benzene;dimethylthioanisole;SCHEMBL4460481;DTXSID50335475;methyl-(2,6-dimethylphenyl)sulfide;(2,6-dimethylphenyl)(methyl)sulfane;2,6-Dimethylbenzenethiol, S-methyl-;AKOS006278380;FS-5394;Benzene, 1,3-dimethyl-2-(methylthio)-;A825614

Chemical Property of 2,6-Dimethylthioanisole

Chemical Property:

• Vapor Pressure: 0.428mmHg at 25°C
• Boiling Point: 201.9oC at 760 mmHg
• Flash Point: 74.9oC
• PSA: 25.30000
• Density: 0.99g/cm3
• LogP: 3.02530
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 152.06597156
• Heavy Atom Count: 10
• Complexity: 90.9

Purity/Quality:

97% ^*data from raw suppliers

2,6-DIMETHYLTHIOANISOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C)SC

Technology Process of 2,6-Dimethylthioanisole

There total 7 articles about 2,6-Dimethylthioanisole 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: 31.0%

2,6-dimethylbenzene-1-thiol (118-72-9) + carbon dioxide (124-38-9,18923-20-1) → (2,6-dimethylphenyl)(methyl)sulfane (4163-79-5)

Guidance literature:

2,6-dimethylbenzene-1-thiol; carbon dioxide; With sodium tetrahydroborate; 18-crown-6 ether; at 80 ℃; for 0.5h; under 76.0051 Torr; Schlenk technique; Sealed tube;

With iodine; at 140 ℃; for 12h; Schlenk technique; Sealed tube;

DOI:10.1021/acs.joc.9b01180

Reference yield: 22.0%

{Pd(CH2C6H3SMe-2-Me-3)Cl}2 + potassium diphenylphosphine (15475-27-1,4346-39-8) → (2,6-dimethylphenyl)(methyl)sulfane (4163-79-5) + [6-methyl-1-(methylthio)benzyl]diphenylphosphine oxide

Guidance literature:

{Pd(CH₂C₆H₃SMe-2-Me-3)Cl}2; potassium diphenylphosphine; In tetrahydrofuran; at 20 ℃; for 48h; Schlenk technique; Inert atmosphere;

With air; In tetrahydrofuran; for 48h; Schlenk technique;

DOI:10.1016/j.jorganchem.2015.07.023

Reference yield:

Dimethyldisulphide (624-92-0) + C8H9(6)Li → (2,6-dimethylphenyl)(methyl)sulfane (4163-79-5)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; Yield given. Multistep reaction;

DOI:10.1021/ja9741382

upstream raw materials:

2,6-dimethylbenzene-1-thiol

dimethyl sulfate

2-Bromo-m-xylene

methyl iodide

Downstream raw materials:

{Pd(MeS(C₆H₄Me₂-2,6))2Cl₂}

4-bromo-2,6-dimethylthioanisole

methyl 2,6-dimethylphenyl sulphone

(3-Methyl-2-methylsulfanyl-phenyl)-acetic acid