3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine

Base Information

• Chemical Name: 3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine
• CAS No.: 29906-21-6
• Molecular Formula: C15H14S2
• Molecular Weight: 258.408
• DSSTox Substance ID: DTXSID60531582
• Wikidata: Q82403550
• Mol file: 29906-21-6.mol

Synonyms:29906-21-6;3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine;DTXSID60531582

Chemical Property of 3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 258.05369279
• Heavy Atom Count: 17
• Complexity: 219

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=CC=CC=C2CSC(S1)C3=CC=CC=C3

Technology Process of 3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine

There total 2 articles about 3-Phenyl-1,5-dihydro-3H-2,4-benzodithiepine 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: 99.0%

1,2-bis(mercaptomethyl)benzene (41383-84-0) + benzaldehyde (100-52-7) → 2-phenyl-1,3-dithia-5,6-benzcycloheptene (29906-21-6)

Guidance literature:

With silica gel; iron(III) chloride; In dichloromethane; for 0.0166667h; Ambient temperature;

DOI:10.1080/00397919308011283

Reference yield: 99.0%

o-bis(mercaptomethyl)benzene (2388-68-3) + benzaldehyde (100-52-7) → 2-phenyl-1,3-dithia-5,6-benzcycloheptene (29906-21-6)

Guidance literature:

With Montmorillonite KSF; In benzene; for 1.5h; Heating;

DOI:10.1080/00397919308013778

Reference yield: 56.0%

2-phenyl-1,3-dithia-5,6-benzcycloheptene (29906-21-6) → trans-2-phenyl-1,3-dithia-5,6-benzocycloheptene-1-oxide

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; at 20 ℃;

DOI:10.1023/A:1012304123411

upstream raw materials:

1,2-bis(mercaptomethyl)benzene

benzaldehyde

o-bis(mercaptomethyl)benzene

Refernces

• 1、 Patney. "Montmorillonite KSF, a mild and efficient catalyst for benzodithiepination of carbonyl compounds". . p. 2229 - 2233. Retrieved 1993.