1-Methyl-4-nitro-2-(trichloroacetyl)-1H-imidazole

Base Information

• Chemical Name: 1-Methyl-4-nitro-2-(trichloroacetyl)-1H-imidazole
• CAS No.: 120095-64-9
• Molecular Formula: C6H4 Cl3 N3 O3
• Molecular Weight: 272.47
• Hs Code.: 2933290090
• DSSTox Substance ID: DTXSID30426739
• Nikkaji Number: J1.323.915K
• Wikidata: Q82239563
• Mol file: 120095-64-9.mol

Synonyms:120095-64-9;1-METHYL-4-NITRO-2-(TRICHLOROACETYL)-1H-IMIDAZOLE;2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethanone;2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)-ethanone;2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one;2,2,2-TRICHLORO-1-(1-METHYL-4-NITROIMIDAZOL-2-YL)ETHANONE;Ethanone, 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)-;SCHEMBL5231541;DTXSID30426739;MFCD03789538;AKOS015908798;AC-30388;BS-51253;4-nitro-N-methyl-2-trichloroacetylimidazole;CS-0108342;D76782;A904225;1-Methyl-2-(trichloroacetyl)-4-nitro-1H-imidazole;J-004255

Chemical Property of 1-Methyl-4-nitro-2-(trichloroacetyl)-1H-imidazole

Chemical Property:

• Melting Point: 139-140 °C
• Boiling Point: 361.1±52.0 °C(Predicted)
• PKA: -4.31±0.60(Predicted)
• PSA: 80.71000
• Density: 1.80±0.1 g/cm3(Predicted)
• LogP: 2.40440
• Storage Temp.: -15°C
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 270.931824
• Heavy Atom Count: 15
• Complexity: 288

Purity/Quality:

98%min ^*data from raw suppliers

2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(N=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
• Uses: 2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethanone Is an intermediate used in the synthesis of DNA-recognizing polyamides in solution.

Technology Process of 1-Methyl-4-nitro-2-(trichloroacetyl)-1H-imidazole

There total 3 articles about 1-Methyl-4-nitro-2-(trichloroacetyl)-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: 65.0%

2-trichloroacetyl-1-methylimidazole (30148-23-3) → 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one (120095-64-9)

Guidance literature:

With sulfuric acid; nitric acid; acetic anhydride; at 0 - 20 ℃; for 24h;

DOI:10.1021/jo048686r

Reference yield: 9.0%

2-trichloroacetyl-1-methylimidazole (30148-23-3) → 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one (120095-64-9) + 2,2,2-Trichloro-1-(1-methyl-5-nitro-1H-imidazol-2-yl)-ethanone (120095-65-0)

Guidance literature:

With sulfuric acid; nitric acid; In acetic anhydride; Ambient temperature;

Reference yield:

→ 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-imidazol-2-yl)ethan-1-one (120095-64-9)

Guidance literature:

upstream raw materials:

2-trichloroacetyl-1-methylimidazole

Downstream raw materials:

ethyl 1-methyl-4-nitroimidazole-2-carboxylate

1-methyl-4-nitro-1H-imidazole-2-carboxylic acid methyl ester

N-(4-(dimethylamino)phenyl)-1-methyl-4-nitro-1H-imidazole-2-carboxamide

1-methyl-4-nitro-1H-imidazole-2-carboxylic acid

Refernces

• 1、 -. "Series of oligopolyamide containing N-methylpyrrole and N-methylimidazole and synthesis method thereof". Paragraph 0072; 0105-0108. . Retrieved 2019/10/02.
• 2、 Jaramillo, David,Liu, Qi,Aldrich-Wright, Janice,Tor, Yitzhak. "Synthesis of N-methylpyrrole and N-methylimidazole amino acids suitable for solid-phase synthesis". . p. 8151 - 8153. Retrieved 2007/10/03.