1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one

Base Information

• Chemical Name: 1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one
• CAS No.: 111468-91-8
• Molecular Formula: C₁₀H₁₀Cl₃NO₂
• Molecular Weight: 282.554
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80377429
• Wikidata: Q82166635
• Mol file: 111468-91-8.mol

Synonyms:111468-91-8;1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one;1-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]-1-butanone;1-[5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]butan-1-one;1-[5-(trichloroacetyl)-1H-pyrrol-3-yl]butan-1-one;DTXSID80377429;MFCD03001293;AKOS005071235;SB63785;CS-0339364;FT-0680659;8R-0290;J-503384

Chemical Property of 1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one

Chemical Property:

• Vapor Pressure: 1.04E-06mmHg at 25°C
• Melting Point: 133-135°C
• Boiling Point: 403.1°Cat760mmHg
• Flash Point: 197.6°C
• PSA: 49.93000
• Density: 1.426g/cm³
• LogP: 3.55040
• Storage Temp.: 2-8°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 280.977712
• Heavy Atom Count: 16
• Complexity: 288

Purity/Quality:

97% ^*data from raw suppliers

1-[5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl]-1-butanone >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C1=CNC(=C1)C(=O)C(Cl)(Cl)Cl

Technology Process of 1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one

There total 2 articles about 1-(5-(2,2,2-Trichloroacetyl)-1H-pyrrol-3-yl)butan-1-one 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: 80.0%

pyrrol-2-yl trichloromethyl ketone (35302-72-8) + butyryl chloride (141-75-3) → 4-butyryl-2-(trichloroacetyl)pyrrole (111468-91-8)

Guidance literature:

With aluminium trichloride; In nitromethane; dichloromethane; at -20 ℃; for 18h;

DOI:10.1021/jo00237a032

Reference yield:

pyrrol-2-yl trichloromethyl ketone (35302-72-8) + butyryl chloride (141-75-3) → 4-butyryl-2-(trichloroacetyl)pyrrole (111468-91-8) + 5-butyryl-2-trichloroacetylpyrrole

Guidance literature:

With aluminium trichloride; In 1,2-dichloro-ethane; at 80 ℃; for 1h; Yield given. Yields of byproduct given;

DOI:10.1248/cpb.44.48

Reference yield: 79.0%

4-butyryl-2-(trichloroacetyl)pyrrole (111468-91-8) → 4-butyryl-2-pyrrolecarboxylic acid (111468-95-2)

Guidance literature:

With sodium hydroxide; for 1h; Heating;

DOI:10.1021/jo00237a032

upstream raw materials:

pyrrol-2-yl trichloromethyl ketone

butyryl chloride

Downstream raw materials:

4-butyryl-2-pyrrolecarboxylic acid

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