3-Acetylpyrrole

Base Information

• Chemical Name: 3-Acetylpyrrole
• CAS No.: 1072-82-8
• Molecular Formula: C6H7NO
• Molecular Weight: 109.128
• Hs Code.: 2933990090
• European Community (EC) Number: 831-878-0
• DSSTox Substance ID: DTXSID90372248
• Nikkaji Number: J80.141K
• Wikidata: Q82159847
• Mol file: 1072-82-8.mol

Synonyms:3-acetylpyrrole

Chemical Property of 3-Acetylpyrrole

Chemical Property:

• Vapor Pressure: 0.06mmHg at 25°C
• Melting Point: 115-117 °C
• Refractive Index: 1.531
• Boiling Point: 232.076 °C at 760 mmHg
• PKA: 15.37±0.50(Predicted)
• Flash Point: 99.766 °C
• PSA: 32.86000
• Density: 1.099 g/cm³
• LogP: 1.21730
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 109.052763847
• Heavy Atom Count: 8
• Complexity: 101

Purity/Quality:

97% ^*data from raw suppliers

3-Acetylpyrrole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CNC=C1
• Uses: 3-Acetylpyrrole is a useful research reagent for organic synthesis and other chemical and pharmaceutical processes.

Technology Process of 3-Acetylpyrrole

There total 25 articles about 3-Acetylpyrrole 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: 100.0%

3-acetyl-1-(phenylsulfonyl)pyrrole (81453-98-7) → 3-acetylpyrrole (1072-82-8)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; for 15h; Ambient temperature;

Reference yield: 90.0%

1-[1-(tert-Butyl-dimethyl-silanyl)-1H-pyrrol-3-yl]-ethanone (103872-46-4) → 3-acetylpyrrole (1072-82-8)

Guidance literature:

With sodium fluoride; In tetrahydrofuran; water; for 3h; Heating;

DOI:10.1016/S0040-4039(01)80846-7

Reference yield: 84.0%

3-(N-methylacetimidoyl)pyrrole hydrogen tetrafluoroborate → 3-acetylpyrrole (1072-82-8)

Guidance literature:

With water; sodium hydroxide; for 0.0833333h; pH=14; Reflux;

DOI:10.1016/j.tet.2015.05.005

upstream raw materials:

3-acetyl-pyrrole-2-carboxylic acid

pyrrole

Methyl fluoride

carbon monoxide

Downstream raw materials:

1-Ethyl-3-acetylpyrrole

1-Benzyl-3-acetylpyrrole

1-(5-benzoyl-1H-pyrrol-3-yl)ethanone

1-chlorobenzyl-3-acetylpyrrole