5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine

Base Information

• Chemical Name: 5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine
• CAS No.: 105783-78-6
• Molecular Formula: C10H8ClN3O2S
• Molecular Weight: 269.711
• DSSTox Substance ID: DTXSID80543400
• Nikkaji Number: J392.007K
• Wikidata: Q82420258
• Mol file: 105783-78-6.mol

Synonyms:105783-78-6;SCHEMBL9313061;5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine;DTXSID80543400

Chemical Property of 5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 269.0025754
• Heavy Atom Count: 17
• Complexity: 349

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CS(=O)(=O)C1=NC(=CN=N1)C2=CC=C(C=C2)Cl

Technology Process of 5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine

There total 4 articles about 5-(4-Chlorophenyl)-3-(methanesulfonyl)-1,2,4-triazine 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%

5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine (67642-94-8) → 5-(4'-chlorophenyl)-3-(methylsulfonyl)-1,2,4-triazine (105783-78-6)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid;

DOI:10.1016/S0040-4039(00)85497-0

Reference yield:

2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate → 5-(4'-chlorophenyl)-3-(methylsulfonyl)-1,2,4-triazine (105783-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 92.5 percent / NaHCO₃ / aq. ethanol / 4 h / 0 °C

2: 85 percent / 80percent m-chloroperbenzoic acid / CH₂Cl₂ / 11 h / Ambient temperature

With sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; In ethanol; dichloromethane;

DOI:10.1016/S0040-4020(01)87690-0

Reference yield:

4-chlorophenylglyoxal (4998-15-6) → 5-(4'-chlorophenyl)-3-(methylsulfonyl)-1,2,4-triazine (105783-78-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 93 percent

2: 85 percent / mcpba

With 3-chloro-benzenecarboperoxoic acid;

DOI:10.1016/S0040-4039(00)85497-0

upstream raw materials:

5-(4-chlorophenyl)-3-(methylthio)-1,2,4-triazine

4-chlorophenylglyoxal

Downstream raw materials:

5-(4-chlorophenyl)-3-(4-pentynyloxy)-1,2,4-triazine

5-(4'-chlorophenyl)-3-<2'-(methoxyimino)phenoxy>-1,2,4-triazine

5-(4'-chlorophenyl)-3-(1,1-dicyano-5-hexynyl)-1,2,4-triazine

8-carbethoxy-2-(4-chlorophenyl)-8-cyano-5,6,7,8-tetrahydroquinoline