2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

Base Information

• Chemical Name: 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
• CAS No.: 53391-50-7
• Molecular Formula: C6H3 Cl3 N2 O3
• Molecular Weight: 257.46
• Hs Code.: 2933990090
• European Community (EC) Number: 841-659-1
• DSSTox Substance ID: DTXSID50426958
• Wikidata: Q82239734
• Mol file: 53391-50-7.mol

Synonyms:53391-50-7;2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone;2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)-1-ethanone;2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one;2,2,2-TRICHLORO-1-(4-NITRO-1H-PYRROL-2-YL)-ETHANONE;SCHEMBL1160372;DTXSID50426958;XFHRTOGIBMVNEV-UHFFFAOYSA-N;MFCD05663491;AKOS005073117;KD-0208;4-NITRO-2-(TRICHLOROACETYL)-PYRROLE;CS-0267933;FT-0681322;EN300-14244;F72122;4-NITRO-2-(TRICHLOROACETYL)-1H-PYRROLE;SR-01000074475;J-506712;SR-01000074475-1;Z99599688

Chemical Property of 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.000138mmHg at 25°C
• Melting Point: 178-179°
• Boiling Point: 333.3°Cat760mmHg
• Flash Point: 155.4°C
• PSA: 78.68000
• Density: 1.771g/cm³
• LogP: 2.99900
• Storage Temp.: -15°C
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 255.920925
• Heavy Atom Count: 14
• Complexity: 260

Purity/Quality:

98%min ^*data from raw suppliers

2,2,2-Trichloro-1-(4-nitro-1H-pyrrol-2-yl)-1-ethanone >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(NC=C1[N+](=O)[O-])C(=O)C(Cl)(Cl)Cl

Technology Process of 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone

There total 3 articles about 2,2,2-trichloro-1-(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: 70.0%

pyrrol-2-yl trichloromethyl ketone (35302-72-8) → 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one (53391-50-7)

Guidance literature:

With nitric acid; acetic anhydride; at -40 - 20 ℃; for 12h;

DOI:10.1039/b306685a

Reference yield: 61.0%

pyrrol-2-yl trichloromethyl ketone (35302-72-8) → 2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethan-1-one (53391-41-6) + 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one (53391-50-7)

Guidance literature:

With nitric acid; In acetic anhydride; at -40 - 20 ℃; for 4h;

DOI:10.1016/j.tetlet.2005.08.115

Reference yield:

→ 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethan-1-one (53391-50-7)

Guidance literature:

Pyrrol (4), konz. HNO3;

DOI:10.1016/S0040-4039(01)86333-4

upstream raw materials:

pyrrol-2-yl trichloromethyl ketone

Downstream raw materials:

Ethyl 4-nitropyrrole-2-carboxylate

methyl 4-nitropyrrole-2-carboxylate

4-nitropyrrole-2-carboxylic acid

4-[(t-butoxycarbonyl)amino]-1-(phthalimidopropyl)pyrrole-2-carboxylic acid

Refernces

• 1、 -. "TGF BETA RECEPTOR ANTAGONISTS". Page/Page column 99; 100. . Retrieved 2017/03/08.
• 2、 Rane, Rajesh A.,Naphade, Shital S.,Bangalore, Pavan Kumar,Palkar, Mahesh B.,Shaikh, Mahamadhanif S.,Karpoormath, Rajshekhar. "Synthesis of novel 4-nitropyrrole-based semicarbazide and thiosemicarbazide hybrids with antimicrobial and anti-tubercular activity". supporting information. p. 3079 - 3083. Retrieved 2015/02/19.