2,3-Dihydro-1,4-benzodithiin

Base Information

• Chemical Name: 2,3-Dihydro-1,4-benzodithiin
• CAS No.: 6247-55-8
• Molecular Formula: C8H8S2
• Molecular Weight: 168.284
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID10211509
• Nikkaji Number: J1.125.601E
• Wikidata: Q83086458
• Mol file: 6247-55-8.mol

Synonyms:2,3-dihydro-1,4-benzodithiine;methyl-2,3-dihydro-1,4-benzodithiine

Chemical Property of 2,3-Dihydro-1,4-benzodithiin

Chemical Property:

• Vapor Pressure: 0.0122mmHg at 25°C
• Refractive Index: 1.663
• Boiling Point: 269.1 °C at 760 mmHg
• Flash Point: 123 °C
• PSA: 50.60000
• Density: 1.244 g/cm³
• LogP: 2.88440
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.00674260
• Heavy Atom Count: 10
• Complexity: 99.8

Purity/Quality:

98%min ^*data from raw suppliers

2,3-DIHYDRO-1,4-BENZODITHIIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CSC2=CC=CC=C2S1

Technology Process of 2,3-Dihydro-1,4-benzodithiin

There total 2 articles about 2,3-Dihydro-1,4-benzodithiin 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: 25.0%

cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) + ethane-1,2-dithiol (540-63-6) → 1,4-dithiaspiro[4.5]decane (177-16-2) + 2,3-dihydro-1,4-benzodithiine (6247-55-8) + Δ1(6)-2,5-dithiabicyclo<4.4.0>decene (23285-17-8)

Guidance literature:

With N-Bromosuccinimide; In dichloromethane; for 1h;

DOI:10.3987/COM-93-6348

Reference yield:

1,2-Diiodobenzene (615-42-9) + ethane-1,2-dithiol (540-63-6) → 2,3-dihydro-1,4-benzodithiine (6247-55-8) + methyl-phenyl-thioether (100-68-5) + 2-(methylthio)ethyl disulfide (56160-67-9) + 1-((2-iodophenyl)thio)-2-(methylthio)ethane (106139-97-3)

Guidance literature:

With ammonia; sodium; iron(III) chloride; Yield given. Multistep reaction. Yields of byproduct given; 1.) -33 deg C, 2.) irradiation, -33 deg C, 150 min;

DOI:10.1021/jo00382a021

Reference yield:

2,3-dihydro-1,4-benzodithiine (6247-55-8) → benzo[1,4]dithiin-2-carbaldehyde-phenylhydrazone

Guidance literature:

Multi-step reaction with 3 steps

1: tetrachloro-<1,4>benzoquinone; o-xylene

2: N-methyl formanilide; phosphoryl chloride

With o-xylene; chloranil; N-methyl-N-phenylformamide; trichlorophosphate;

DOI:10.1021/ja01103a038

upstream raw materials:

cyclohexanone

ethane-1,2-dithiol

1,2-Diiodobenzene

Downstream raw materials:

benzodithiine

C₂₆H₂₀O₄S₂