1-(5-Methyl-1h-pyrrol-2-yl)ethanone

Base Information

• Chemical Name: 1-(5-Methyl-1h-pyrrol-2-yl)ethanone
• CAS No.: 6982-72-5
• Molecular Formula: C7H9 N O
• Molecular Weight: 123.15
• DSSTox Substance ID: DTXSID40529326
• Nikkaji Number: J40.163C
• Wikidata: Q82399689
• Mol file: 6982-72-5.mol

Synonyms:1-(5-methyl-1h-pyrrol-2-yl)ethanone;6982-72-5;1-(5-Methyl-1H-pyrrol-2-yl)ethan-1-one;2-Methyl-5-acetylpyrrol;2-Acetyl-5-methyl-pyrrol;SCHEMBL1841683;DTXSID40529326;VODXUZDKSDHLHT-UHFFFAOYSA-N;MFCD12923839;AKOS022504451;SB62382;CS-0331315;NS00126053;A914681

Chemical Property of 1-(5-Methyl-1h-pyrrol-2-yl)ethanone

Chemical Property:

• Melting Point: 87-88 °C(Solv: ligroine (8032-32-4))
• Boiling Point: 239.5±20.0 °C(Predicted)
• PKA: 15.59±0.50(Predicted)
• PSA: 32.86000
• Density: 1.065±0.06 g/cm3(Predicted)
• LogP: 1.52570
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.068413911
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

97% ^*data from raw suppliers

1-(5-Methyl-1H-pyrrol-2-yl)ethanone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(N1)C(=O)C

Technology Process of 1-(5-Methyl-1h-pyrrol-2-yl)ethanone

There total 11 articles about 1-(5-Methyl-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: 51.0%

(Z)-3-(2-Hydroxy-propylamino)-but-2-enoic acid methyl ester → 2-acetyl-5-methylpyrrole (6982-72-5)

Guidance literature:

In toluene; at 415 ℃; under 15 Torr;

DOI:10.1039/c39840001135

Reference yield: 27.0%

2,6-lutidine N-oxide (1073-23-0) → 2-acetyl-5-methylpyrrole (6982-72-5)

Guidance literature:

In ethyl acetate; at 17 ℃; Irradiation;

Reference yield:

(Z)-3-(2-Hydroxy-propylamino)-but-2-enoic acid methyl ester → 2-acetyl-5-methylpyrrole (6982-72-5) + (Z)-3-(2-Oxo-propylamino)-but-2-enal (94393-91-6,94393-92-7) + (E)-3-(2-Oxo-propylamino)-but-2-enal (94393-91-6,94393-92-7)

Guidance literature:

In toluene; at 330 ℃; under 15 Torr; Yield given. Yields of byproduct given. Title compound not separated from byproducts;

DOI:10.1039/c39840001135

upstream raw materials:

2-methyl-1H-pyrrole

diethyl ether

Acetyl bromide

ethylmagnesium bromide