1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole

Base Information

• Chemical Name: 1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole
• CAS No.: 115931-91-4
• Molecular Formula: C₁₄H₁₄Cl₃N₃O₂S
• Molecular Weight: 394.709
• DSSTox Substance ID: DTXSID30921870
• Mol file: 115931-91-4.mol

Synonyms:BRN 5639845;1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole;1H-Imidazole, 1-((4-chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-;115931-91-4;C14H14Cl3N3O2S;DTXSID30921870;C14-H14-Cl3-N3-O2-S;LS-78321;1-[(4-Chlorophenyl)methyl]-5-[(2,3-dichloropropyl)sulfanyl]-2-methyl-4-nitro-1H-imidazole

Chemical Property of 1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole

Chemical Property:

• Vapor Pressure: 5.09E-11mmHg at 25°C
• Boiling Point: 535.9°Cat760mmHg
• Flash Point: 277.9°C
• Density: 1.49g/cm³
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 392.987231
• Heavy Atom Count: 23
• Complexity: 394

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=C(N1CC2=CC=C(C=C2)Cl)SCC(CCl)Cl)[N+](=O)[O-]

Technology Process of 1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole

There total 2 articles about 1-((4-Chlorophenyl)methyl)-5-((2,3-dichloropropyl)thio)-2-methyl-4-nitro-1H-imidazole 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: 73.0%

1-Chloro-3-[3-(4-chloro-benzyl)-2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl]-propan-2-ol (115906-48-4) → 1-(4-Chloro-benzyl)-5-(2,3-dichloro-propylsulfanyl)-2-methyl-4-nitro-1H-imidazole (115931-91-4)

Guidance literature:

With thionyl chloride; for 6h; Heating;

DOI:10.1007/BF00768245

Reference yield:

S-[3-(4-Chloro-benzyl)-2-methyl-5-nitro-3H-imidazol-4-yl]-thiohydroxylamine → 1-(4-Chloro-benzyl)-5-(2,3-dichloro-propylsulfanyl)-2-methyl-4-nitro-1H-imidazole (115931-91-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / ethanol / 7 h / Heating

2: 73 percent / SOCl₂ / 6 h / Heating

With thionyl chloride; In ethanol;

DOI:10.1007/BF00768245

upstream raw materials:

1-Chloro-3-[3-(4-chloro-benzyl)-2-methyl-5-nitro-3H-imidazol-4-ylsulfanyl]-propan-2-ol