Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]-

Base Information

• Chemical Name: Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]-
• CAS No.: 91358-89-3
• Molecular Formula: C11H16O2S
• Molecular Weight: 212.30900
• DSSTox Substance ID: DTXSID60532877
• Nikkaji Number: J471.573J
• Wikidata: Q82405813

Synonyms:91358-89-3;Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]-;1-methyl-4-(2-methylpropylsulfonyl)benzene;1-METHYL-4-(2-METHYLPROPANESULFONYL)BENZENE;SCHEMBL2779200;DTXSID60532877;1-Methyl-4-(2-methylpropane-1-sulfonyl)benzene;1-Methyl-4-(2-methyl-propane-1-sulfonyl)benzene;1-Methyl-4-(2-methyl-propane-1-sulfonyl)-benzene;A1-04265

Chemical Property of Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]-

Chemical Property:

• Boiling Point: 342.9±25.0 °C(Predicted)
• PSA: 42.52000
• Density: 1.075±0.06 g/cm3(Predicted)
• LogP: 3.50550
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.08710092
• Heavy Atom Count: 14
• Complexity: 254

Purity/Quality:

1-Methyl-4-(2-methyl-propane-1-sulfonyl)benzene 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]-

There total 7 articles about Benzene, 1-methyl-4-[(2-methylpropyl)sulfonyl]- 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: 47.0%

sodium 4-methylbenzenesulfinate (824-79-3) + isobutyryl chloride (513-36-0) → 2-methyl-1-(4-tolylsulfonyl)propane (91358-89-3)

Guidance literature:

With 1-butyl-3-methylimidazolium Tetrafluoroborate; In water; at 70 ℃; for 24h; pH=6;

DOI:10.1081/SCC-200034831

Reference yield: 20.0%

(E)-1-(phenylseleno)-2-(p-tolylsulfonyl)ethene (86409-89-4) → (E)-p-tolyl-1-propenyl sulfone (32228-15-2) + 2-methyl-1-(4-tolylsulfonyl)propane (91358-89-3)

Guidance literature:

In diethyl ether; at 0 ℃; for 2h;

DOI:10.1016/S0040-4039(01)81145-X

Reference yield: 13.0%

p-toluenesulfonyl fluoride (455-16-3) + 2-methylpropylmagnesium chloride (5674-02-2) → 2-Methyl-1,1-ditosylpropan (72834-71-0) + 2-methyl-1-(4-tolylsulfonyl)propane (91358-89-3)

Guidance literature:

In tetrahydrofuran; for 23h; Ambient temperature;

DOI:10.1021/jo00028a053

upstream raw materials:

p-toluenesulfonyl fluoride

2-methylpropylmagnesium chloride

isobutyl p-tolyl sulfide

methyllithium

Downstream raw materials:

[1-Benzyloxymethyl-3-methyl-2-(toluene-4-sulfonyl)-butoxy]-trimethyl-silane

1-benzyloxy-4-methyl-3-(4-tolylsulfonyl)pentene

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