2-Iodo-4-methylphenyl 4-methylphenylsulfonate

Base Information

• Chemical Name: 2-Iodo-4-methylphenyl 4-methylphenylsulfonate
• CAS No.: 24045-96-3
• Molecular Formula: C14H13 I O3 S
• Molecular Weight: 388.22
• Hs Code.: 2906299090
• DSSTox Substance ID: DTXSID10472951
• Nikkaji Number: J1.236.585C
• Wikidata: Q82302141
• Mol file: 24045-96-3.mol

Synonyms:24045-96-3;2-IODO-4-METHYLPHENYL 4-METHYLPHENYLSULFONATE;(2-iodo-4-methylphenyl) 4-methylbenzenesulfonate;2-iodo-4-methylphenyl 4-methylbenzene-1-sulfonate;DTXSID10472951;2-IODO-4-METHYLPHENYL 4-METHYLBENZENESULFONATE

Chemical Property of 2-Iodo-4-methylphenyl 4-methylphenylsulfonate

Chemical Property:

• Melting Point: 104-105 °C(Solv: benzene (71-43-2))
• Boiling Point: 460.6±45.0 °C(Predicted)
• PSA: 51.75000
• Density: 1.633±0.06 g/cm3(Predicted)
• LogP: 4.75650
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 387.96301
• Heavy Atom Count: 19
• Complexity: 382

Purity/Quality:

99%min ^*data from raw suppliers

2-IODO-4-METHYLPHENYL 4-METHYLPHENYLSULFONATE 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C)I

Technology Process of 2-Iodo-4-methylphenyl 4-methylphenylsulfonate

There total 1 articles about 2-Iodo-4-methylphenyl 4-methylphenylsulfonate 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: 85.0%

2-iodo-4-methylphenol (16188-57-1) + p-toluenesulfonyl chloride (98-59-9) → 2-iodo-4-methylphenyl-p-toluenesulfonate (24045-96-3)

Guidance literature:

With sodium hydroxide; In benzene;

DOI:10.1021/jo990937m

Reference yield: 87.0%

2-iodo-4-methylphenyl-p-toluenesulfonate (24045-96-3) → 4-methylphenyl tosylate (3899-96-5)

Guidance literature:

2-iodo-4-methylphenyl-p-toluenesulfonate; With lithium tri-n-butylzincate; In tetrahydrofuran; hexane; at -85 ℃; for 0.5h;

With hydrogenchloride; In tetrahydrofuran; hexane;

DOI:10.1021/jo990937m

Reference yield:

n-butyllithium (109-72-8,29786-93-4) + 2-iodo-4-methylphenyl-p-toluenesulfonate (24045-96-3) → 2-butyl-4-methyliodobenzene + 1-butyl-2-iodo-4-methylbenzene

Guidance literature:

n-butyllithium; With zinc(II) chloride; In tetrahydrofuran; hexane; at 0 ℃; for 0.25h;

2-iodo-4-methylphenyl-p-toluenesulfonate; In tetrahydrofuran; hexane; at 0 ℃; for 1h;

With hydrogenchloride; In tetrahydrofuran; hexane; Title compound not separated from byproducts;

DOI:10.1021/jo990937m

upstream raw materials:

2-iodo-4-methylphenol

p-toluenesulfonyl chloride

Downstream raw materials:

2-iodo-4-methyl-5-nitrophenyl-p-toluenesulphonate

C₂₈H₂₆O₆S₂

4-methylphenyl tosylate

2-iodo-4-methyl-5-nitroanisole

Refernces

• 1、 Dong, Cheng-Guo,Hu, Qiao-Sheng. "Pd(OAc)2-catalyzed Domino reactions of 1-chloro-2-haloarenes and 2-haloaryl tosylates with hindered Grignard reagents via palladium-associated arynes". . p. 5057 - 5060. Retrieved 2007/10/03.
• 2、 Fuji, Kaoru,Yamada, Toshihide,Fujita, Eiichi. "13C Chemical Shifts of Symmetrically Substituted Biphenyls: Unambiguous Signal Assignment for the Carbons ortho and para to an Aryl Group". . p. 250 - 256. Retrieved 2007/10/02.