2-[4-Toluenesulfonyl]-1,4-naphthoquinone

Base Information

• Chemical Name: 2-[4-Toluenesulfonyl]-1,4-naphthoquinone
• CAS No.: 40852-77-5
• Molecular Formula: C17H12O4S
• Molecular Weight: 312.346
• NSC Number: 124929
• DSSTox Substance ID: DTXSID00298642
• Nikkaji Number: J1.064.326K
• Wikidata: Q82040566
• ChEMBL ID: CHEMBL454282
• Mol file: 40852-77-5.mol

Synonyms:2-[4-Toluenesulfonyl]-1,4-naphthoquinone;40852-77-5;CHEMBL454282;2-tosylnaphthalene-1,4-dione;NSC124929;DTXSID00298642;UCFUGRHGHVYUOA-UHFFFAOYSA-N;BDBM50245928;NSC-124929;PD180740;2-[(4-Methylphenyl)sulfonyl]naphthoquinone #

Chemical Property of 2-[4-Toluenesulfonyl]-1,4-naphthoquinone

Chemical Property:

• Vapor Pressure: 3.94E-11mmHg at 25°C
• Boiling Point: 525.4°Cat760mmHg
• Flash Point: 342.8°C
• Density: 1.393g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 312.04563003
• Heavy Atom Count: 22
• Complexity: 603

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)C2=CC(=O)C3=CC=CC=C3C2=O

Technology Process of 2-[4-Toluenesulfonyl]-1,4-naphthoquinone

There total 2 articles about 2-[4-Toluenesulfonyl]-1,4-naphthoquinone 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: 84.0%

p-toluenesulfonyl chloride (98-59-9) + [1,4]naphthoquinone (130-15-4) → 2-(toluene-4-sulfonyl)-[1,4]naphthoquinone (40852-77-5)

Guidance literature:

With palladium diacetate; potassium carbonate; In 1,2-dichloro-ethane; at 90 ℃; for 24h;

DOI:10.1016/j.tetlet.2014.08.023

Reference yield: 80.0%

2-(4-methylphenylsulfonyl)-1,4-dihydroxynaphthalene (40852-87-7) → 2-(toluene-4-sulfonyl)-[1,4]naphthoquinone (40852-77-5)

Guidance literature:

With manganese(IV) oxide; In acetonitrile; at 20 ℃;

DOI:10.1016/j.tet.2017.03.066

Reference yield: 94.0%

2-(toluene-4-sulfonyl)-[1,4]naphthoquinone (40852-77-5) → 2-(4-methylphenylsulfonyl)-1,4-dihydroxynaphthalene (40852-87-7)

Guidance literature:

With sodium tetrahydroborate; at 20 ℃; for 1h;

DOI:10.1016/j.tetlet.2014.08.023

upstream raw materials:

2-(4-methylphenylsulfonyl)-1,4-dihydroxynaphthalene

p-toluenesulfonyl chloride

[1,4]naphthoquinone

Downstream raw materials:

2-(4-methylphenylsulfonyl)-1,4-dihydroxynaphthalene

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