1,3-Benzodithiole, 2-(4-methoxyphenyl)-

Base Information

• Chemical Name: 1,3-Benzodithiole, 2-(4-methoxyphenyl)-
• CAS No.: 61666-75-9
• Molecular Formula: C14H12OS2
• Molecular Weight: 260.381
• DSSTox Substance ID: DTXSID30486272
• Nikkaji Number: J793.123I
• Wikidata: Q82326574
• Mol file: 61666-75-9.mol

Synonyms:1,3-Benzodithiole, 2-(4-methoxyphenyl)-;61666-75-9;DTXSID30486272

Chemical Property of 1,3-Benzodithiole, 2-(4-methoxyphenyl)-

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 260.03295735
• Heavy Atom Count: 17
• Complexity: 237

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C2SC3=CC=CC=C3S2

Technology Process of 1,3-Benzodithiole, 2-(4-methoxyphenyl)-

There total 9 articles about 1,3-Benzodithiole, 2-(4-methoxyphenyl)- 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: 97.0%

3-(4-methoxyphenyl)-1,2,4-benzotrithiin (138415-83-5) → 2-(4-metoxyphenyl)benzo[d][1,3]dithiole (61666-75-9)

Guidance literature:

With triphenylphosphine; In dichloromethane; at 25 ℃; for 4h;

DOI:10.3987/com-95-s7

Reference yield: 58.0%

1,3-benzodithiol-2-ylium tetrafluoroborate (57842-27-0) + potassium 3-methoxyphenyltrifluoroborate → 2-(4-metoxyphenyl)benzo[d][1,3]dithiole (61666-75-9)

Guidance literature:

1,3-benzodithiol-2-ylium tetrafluoroborate; potassium 3-methoxyphenyltrifluoroborate; In acetonitrile; at 80 ℃; Inert atmosphere;

With sodium tetrahydroborate; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

DOI:10.1002/ejoc.201300529

Reference yield:

3-(4-methoxyphenyl)-1,2,4,5-benzotetrathiepin (186707-15-3) → 2-(4-metoxyphenyl)benzo[d][1,3]dithiole (61666-75-9) + 3-(4-methoxyphenyl)-1,2,4-benzotrithiin (138415-83-5)

Guidance literature:

With triphenylphosphine; In dichloromethane; at 25 ℃; for 4h;

DOI:10.3987/com-95-s7

upstream raw materials:

4-methoxy-benzaldehyde

Benzene-1,2-dithiol

3-(4-methoxyphenyl)-1,2,4-benzotrithiin

3-(4-methoxyphenyl)-1,2,4,5-benzotetrathiepin

Downstream raw materials:

4-methoxy-benzaldehyde

3-(p-methoxyphenyl)-1,4,2-benzodiathizine

2-(p-methoxyphenyl)-1,3-benzodithiol-2-yl azide

2-(4-methoxyphenyl)-3H-quinazolin-4-one