Benzene, 1,3-dimethyl-2-(methylsulfonyl)-

Base Information

• Chemical Name: Benzene, 1,3-dimethyl-2-(methylsulfonyl)-
• CAS No.: 97416-12-1
• Molecular Formula: C9H12O2S
• Molecular Weight: 184.259
• Hs Code.: 2904100000
• DSSTox Substance ID: DTXSID80374418
• Nikkaji Number: J2.035.235C
• Wikidata: Q82163003
• Mol file: 97416-12-1.mol

Synonyms:97416-12-1;2,6-Dimethylphenylmethylsulfone;Benzene, 1,3-dimethyl-2-(methylsulfonyl)-;1,3-dimethyl-2-methylsulfonylbenzene;1,3-dimethyl-2-(methylsulfonyl)benzene;2-methanesulfonyl-1,3-dimethylbenzene;2-(Methylsulfonyl)-m-xylene;SCHEMBL4158892;DTXSID80374418;AKOS006278642;FS-1596

Chemical Property of Benzene, 1,3-dimethyl-2-(methylsulfonyl)-

Chemical Property:

• PSA: 42.52000
• LogP: 2.78770
• 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

2,6-DIMETHYLPHENYLMETHYLSULFONE 98.00% ^*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)S(=O)(=O)C

Technology Process of Benzene, 1,3-dimethyl-2-(methylsulfonyl)-

There total 9 articles about Benzene, 1,3-dimethyl-2-(methylsulfonyl)- 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: 86.5%

(2,6-dimethylphenyl)(methyl)sulfane (4163-79-5) → methyl 2,6-dimethylphenyl sulphone (97416-12-1)

Guidance literature:

With peracetic acid; In dichloromethane; water;

Reference yield: 63.0%

2,6-dimethylbenzene boronic acid (100379-00-8) + sodium methansulfinate (20277-69-4) → methyl 2,6-dimethylphenyl sulphone (97416-12-1)

Guidance literature:

With copper diacetate; 4 Angstroem MS; potassium carbonate; In dimethyl sulfoxide; at 20 - 60 ℃; for 16h;

DOI:10.1016/j.tetlet.2004.02.127

Reference yield:

methanesulfonyl chloride (124-63-0) + m-xylene (108-38-3,104809-90-7) → (2,4-Dimethylphenyl) methyl sulfone (6462-28-8) + 1-methanesulfonyl-3,5-dimethyl-benzene (90534-51-3) + methyl 2,6-dimethylphenyl sulphone (97416-12-1)

Guidance literature:

With trifluorormethanesulfonic acid; bismuth(III) chloride; at 120 ℃; for 24h;

DOI:10.1002/ejoc.200400369

upstream raw materials:

4-methanesulfonyl-3,5-dimethyl-aniline

2,6-dimethylbenzene boronic acid

sodium methansulfinate

methanesulfonyl chloride

Downstream raw materials:

1-diazo-1-(2,6-dimethylphenylsulfonyl)-5-hexen-2-one

(1R,5R)-1-(2,6-dimethylphenylsulfonyl)bicyclo[3.1.0]hexan-2-one

1-(2,6-dimethylphenylsulfonyl)hex-5-en-2-one

2,6-Bis(brommethyl)methylsulfonylbenzol