2,2,2-Trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone

Base Information

• Chemical Name: 2,2,2-Trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone
• CAS No.: 120122-47-6
• Molecular Formula: C7H5Cl3N2O3
• Molecular Weight: 271.49
• Hs Code.: 2933990090
• European Community (EC) Number: 673-645-4
• NSC Number: 742396
• DSSTox Substance ID: DTXSID80374973
• Nikkaji Number: J1.323.927D
• Wikidata: Q72493848
• Mol file: 120122-47-6.mol

Synonyms:120122-47-6;2,2,2-trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone;N-Methyl-4-nitro-2-trichloroacetylpyrrole;1-Methyl-4-nitro-2-(trichloroacetyl)pyrrole;2,2,2-trichloro-1-(1-methyl-4-nitropyrrol-2-yl)ethanone;1-methyl-4-nitro-2-(trichloroacetyl)-1h-pyrrole;1-methyl-4-nitro-2-trichloroacetyl pyrrole;2,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethan-1-one;4-nitro-2-trichloroacetyl-1-methylpyrrole;Ethanone, 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)-;Di-n-heptyldisulfide;1-methyl-4-nitro-2-trichloroacetylpyrrole;SCHEMBL1842086;2-trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone;AMY2939;DTXSID80374973;WASYNLWEPOHNBM-UHFFFAOYSA-N;MFCD03789117;NSC742396;AKOS015850766;NSC-742396;4-Nitro2-trichloroacetyl-1-methylpyrrole;AC-30395;CS-13005;1-methyl-2-trichloroacetyl-4-nitropyrrole;4-nitro 2-(trichloroacetyl)-1-methylpyrrole;4-nitro-2-(trichloroacetyl)-1-methylpyrrole;A2506;CS-0151187;FT-0642934;1-Methyl-4-nitro-2-trichloroacetyl-1H-pyrrole;EN300-157846;1-Methyl-2-(trichloroacetyl)-4-nitro-1H-pyrrole;J-004264;Ethanone,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)-;2,2,2-TRICHLORO-1-(1-METHYL-4-NITRO-1H-PYRROL-2-YL)-ETHANONE

Chemical Property of 2,2,2-Trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.000345mmHg at 25°C
• Melting Point: 132-135 °C
• Refractive Index: 1.616
• Boiling Point: 319.1 °C at 760 mmHg
• PKA: -15.07±0.70(Predicted)
• Flash Point: 146.8 °C
• PSA: 67.82000
• Density: 1.66 g/cm³
• LogP: 3.00940
• Storage Temp.: -15°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 269.936575
• Heavy Atom Count: 15
• Complexity: 286

Purity/Quality:

98% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)[N+](=O)[O-]
• Uses: 2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanone can be used to develop DNA-binding TEMPO derivative to evaluate nuclear oxidative stress.

Technology Process of 2,2,2-Trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone

There total 7 articles about 2,2,2-Trichloro-1-(1-methyl-4-nitro-1h-pyrrol-2-yl)ethanone 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%

1-methyl-2-trichloroacetyl-1H-pyrrole (21898-65-7) → 1-methyl-4-nitro-2-trichloroacetylpyrrole (120122-47-6)

Guidance literature:

With nitric acid; acetic anhydride; at -5 ℃; for 3h;

DOI:10.1039/b902359c

Reference yield: 69.0%

1-methyl-2-trichloroacetyl-1H-pyrrole (21898-65-7) → 5-nitro-2-(trichloroacetyl)-1-methylpyrrole (53391-42-7) + 1-methyl-4-nitro-2-trichloroacetylpyrrole (120122-47-6)

Guidance literature:

With nitric acid; In acetic anhydride; for 2h; Ambient temperature;

Reference yield: 54.0%

N-Methylpyrrole (96-54-8) + pyrrol-2-yl trichloromethyl ketone (35302-72-8) + trifluoroacetyl chloride (76-02-8) → 1-methyl-4-nitro-2-trichloroacetylpyrrole (120122-47-6)

Guidance literature:

With potassium carbonate; In diethyl ether; water; acetic anhydride;

upstream raw materials:

1-methyl-2-trichloroacetyl-1H-pyrrole

N-Methylpyrrole

pyrrol-2-yl trichloromethyl ketone

trifluoroacetyl chloride

Downstream raw materials:

1-methyl-4-nitro-1H-pyrrole-2-carboxylic acid (2-cyanoethyl)amide

1-Methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)-amino]-1H-pyrrole-2-carboxylic acid benzyl ester

1-Methyl-4-({1-methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)-amino]-1H-pyrrole-2-carbonyl}-amino)-1H-pyrrole-2-carboxylic acid benzyl ester

1-Methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-4-nitro-1H-pyrrole-2-carbonyl)-amino]-1H-pyrrole-2-carbonyl}-amino)-1H-pyrrole-2-carbonyl]-amino}-1H-pyrrole-2-carboxylic acid benzyl ester