1,3-Dimethyl-5-(methylsulfonyl)benzene

Base Information

• Chemical Name: 1,3-Dimethyl-5-(methylsulfonyl)benzene
• CAS No.: 90534-51-3
• Molecular Formula: C9H12O2S
• Molecular Weight: 184.259
• DSSTox Substance ID: DTXSID40374419
• Nikkaji Number: J1.850.068J
• Wikidata: Q82163004
• Mol file: 90534-51-3.mol

Synonyms:1,3-dimethyl-5-(methylsulfonyl)benzene;90534-51-3;SCHEMBL3507953;DTXSID40374419;WFAZVYPWTNRENH-UHFFFAOYSA-N;Methyl 3,5-dimethylphenyl sulfone;AKOS006278643;1-Methanesulfonyl-3,5-dimethyl-benzene

Chemical Property of 1,3-Dimethyl-5-(methylsulfonyl)benzene

Chemical Property:

• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.05580079
• Heavy Atom Count: 12
• Complexity: 228

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)S(=O)(=O)C)C

Technology Process of 1,3-Dimethyl-5-(methylsulfonyl)benzene

There total 6 articles about 1,3-Dimethyl-5-(methylsulfonyl)benzene 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: 88.0%

trimethyl phosphite (512-56-1) + 3,5-dimethylphenyl iodide (22445-41-6) → 1-methanesulfonyl-3,5-dimethyl-benzene (90534-51-3)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; sodium dithionite; tetrabutylammomium bromide; In dimethyl sulfoxide; at 120 ℃; for 15h;

DOI:10.1039/c9gc03841h

Reference yield: 84.0%

3,5-dimethyl-benzenesulfonyl chloride (2905-27-3) → 1-methanesulfonyl-3,5-dimethyl-benzene (90534-51-3)

Guidance literature:

3,5-dimethyl-benzenesulfonyl chloride; With sodium hydrogencarbonate; sodium sulfite; In water; at 75 ℃; for 2h;

With sodium hydroxide; chloroacetic acid; In water; at 135 ℃; for 13h;

With hydrogenchloride; In water; pH=1;

Reference yield: 79.0%

dimethylsulfite (616-42-2) + 3,5-dimethylphenyl iodide (22445-41-6) → 1-methanesulfonyl-3,5-dimethyl-benzene (90534-51-3)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; 1,1,3,3-Tetramethyldisiloxane; tetrabutylammomium bromide; In 1,4-dioxane; at 120 ℃; for 18h; Inert atmosphere;

upstream raw materials:

3,5-dimethylphenyl iodide

sodium methansulfinate

methanesulfonyl chloride

m-xylene

Downstream raw materials:

3,5-dimethylphenyl-(1-propyl)-sulfone

ethyl (3,5-dimethylphenyl) sulfone

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

5-(Methylsulfonyl)-1,3-benzenedicarboxylic Acid