3,4-Dimethylphenylmethylsulfone

Base Information

• Chemical Name: 3,4-Dimethylphenylmethylsulfone
• CAS No.: 38452-49-2
• Molecular Formula: C9H12O2S
• Molecular Weight: 184.259
• Hs Code.: 2904100000
• DSSTox Substance ID: DTXSID401296804
• Nikkaji Number: J2.125.339A
• Mol file: 38452-49-2.mol

Synonyms:3,4-Dimethylphenylmethylsulfone;38452-49-2;4-methanesulfonyl-1,2-dimethylbenzene;1,2-dimethyl-4-(methylsulfonyl)benzene;1,2-dimethyl-4-methylsulfonylbenzene;SCHEMBL758951;DTXSID401296804;Methyl(3,4-dimethylphenyl) sulfone;AKOS006228324;AT24021;FS-1597;CS-0227277;EN300-191759

Chemical Property of 3,4-Dimethylphenylmethylsulfone

Chemical Property:

• Melting Point: 71-72°C
• PSA: 42.52000
• LogP: 2.78770
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.05580079
• Heavy Atom Count: 12
• Complexity: 238

Purity/Quality:

98% ^*data from raw suppliers

3,4-Dimethylphenylmethylsulfone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3,4-Dimethylphenylmethylsulfone

There total 10 articles about 3,4-Dimethylphenylmethylsulfone 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: 95.0%

benzaldehyde dimethyl acetal (1125-88-8) + 3-bromo-4-methyl-1-(methylsulfonyl)benzene → 3,4-dimethylphenyl methyl sulfone (38452-49-2)

Guidance literature:

With nickel(II) bromide dimethoxyethane; potassium phosphate; [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; 4,4'-di-tert-butyl-2,2'-bipyridine; In acetonitrile; benzene; for 24h; Glovebox; Sealed tube; Irradiation;

DOI:10.1021/jacs.1c12203

Reference yield: 61.0%

3,4-dimethyl-benzenesulfinic acid (42187-27-9) + methyl iodide (74-88-4) → 3,4-dimethylphenyl methyl sulfone (38452-49-2)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 40 ℃;

Reference yield:

C8H10O2S + methyl iodide (74-88-4) → 3,4-dimethylphenyl methyl sulfone (38452-49-2)

Guidance literature:

With sodium hydroxide; In methanol; water; at 90 ℃; Sealed tube;

upstream raw materials:

3,4-dimethylbenzenesulfonyl chloride

o-xylene

methanesulfonyl chloride

Methanesulfonic anhydride

Downstream raw materials:

2-(tert-butoxy)-4-(3-methyl-3-(5-(methylsulfonyl)isoindolin-2-yl)butyl)phenol

1-diazo-1-(3,4-dimethylphenylsulfonyl)-5-hexen-2-one

(1R,5R)-1-(3,4-dimethylphenylsulfonyl)bicyclo[3.1.0]hexan-2-one

1-(3,4-dimethylphenylsulfonyl)-5-hexen-2-one

Refernces

• 1、 Catalano, Susan M.,Huang, Yaodong,Izzo, Nicholas J.,Labarbera, Kelsie M,Limegrover, Colleen S.,Look, Gary C.,Ni, Zhi-Jie,Rehak, Courtney,Rishton, Gilbert M.,Wang, Yingcai,Wu, Xiaodong,Yurko, Raymond,Zhang, Jason. "Discovery of Investigational Drug CT1812, an Antagonist of the Sigma-2 Receptor Complex for Alzheimer's Disease". supporting information. p. 1389 - 1395. Retrieved 2021/08/31.
• 2、 Boroujeni, Kaveh Parvanak. "Polystyrene supported Al(OTf)3: A stable, efficient, selective, and reusable catalyst for sulfonylation of arenes with sulfonic acids". experimental part. p. 1887 - 1890. Retrieved 2010/11/18.