4-Methyl-2-(methylthio)-1H-benzo[d]imidazole

Base Information

• Chemical Name: 4-Methyl-2-(methylthio)-1H-benzo[d]imidazole
• CAS No.: 170116-49-1
• Molecular Formula: C₉H₁₀N₂S
• Molecular Weight: 178.258
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID10448752
• Wikidata: Q82267886
• Mol file: 170116-49-1.mol

Synonyms:4-Methyl-2-(methylthio)-1H-benzo[d]imidazole;170116-49-1;4-methyl-2-methylsulfanyl-1H-benzimidazole;1H-Benzimidazole,4-methyl-2-(methylthio)-(9CI);AGN-PC-0ND1MC;SCHEMBL374823;DTXSID10448752

Chemical Property of 4-Methyl-2-(methylthio)-1H-benzo[d]imidazole

Chemical Property:

• Boiling Point: 360.4±35.0 °C(Predicted)
• PKA: 11.11±0.30(Predicted)
• PSA: 53.98000
• Density: 1.24±0.1 g/cm3(Predicted)
• LogP: 2.59320
• Storage Temp.: 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 178.05646950
• Heavy Atom Count: 12
• Complexity: 163

Purity/Quality:

98% ^*data from raw suppliers

4-Methyl-2-(methylthio)-1H-benzo[d]imidazole 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C2C(=CC=C1)NC(=N2)SC

Technology Process of 4-Methyl-2-(methylthio)-1H-benzo[d]imidazole

There total 3 articles about 4-Methyl-2-(methylthio)-1H-benzo[d]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: 100.0%

4-methyl-1,3-dihydro-2H-benzo[d]imidazole-2-thione (27231-33-0) + methyl iodide (74-88-4) → 7-methyl-2-methylmercaptobenzimidazole (170116-49-1)

Guidance literature:

In tetrahydrofuran; at 40 ℃; for 24h;

DOI:10.1016/0040-4020(95)00751-S

Reference yield:

2-Methyl-6-nitroaniline (570-24-1) → 7-methyl-2-methylmercaptobenzimidazole (170116-49-1)

Guidance literature:

Multi-step reaction with 3 steps

1: H₂ / 10percent Pd/C / ethanol

2: ethanol / 44 h / 40 °C

3: 100 percent / tetrahydrofuran / 24 h / 40 °C

With hydrogen; palladium on activated charcoal; In tetrahydrofuran; ethanol;

DOI:10.1016/0040-4020(95)00751-S

Reference yield:

3-methyl-1,2-benzenediamine (2687-25-4) → 7-methyl-2-methylmercaptobenzimidazole (170116-49-1)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 44 h / 40 °C

2: 100 percent / tetrahydrofuran / 24 h / 40 °C

In tetrahydrofuran; ethanol;

DOI:10.1016/0040-4020(95)00751-S

upstream raw materials:

4-methyl-1,3-dihydro-2H-benzo[d]imidazole-2-thione

methyl iodide

2-Methyl-6-nitroaniline

3-methyl-1,2-benzenediamine