2-Acetyl-1-methylpyrrole

Base Information

• Chemical Name: 2-Acetyl-1-methylpyrrole
• CAS No.: 932-16-1
• Molecular Formula: C7H9NO
• Molecular Weight: 123.155
• Hs Code.: 29339900
• European Community (EC) Number: 213-247-6
• NSC Number: 87239
• UNII: 6712EFN084
• DSSTox Substance ID: DTXSID6022139
• Nikkaji Number: J127.227F
• Wikidata: Q27127006
• Metabolomics Workbench ID: 49008
• Mol file: 932-16-1.mol

Synonyms:2-acetyl-1-methylpyrrole

Chemical Property of 2-Acetyl-1-methylpyrrole

Chemical Property:

• Appearance/Colour: Clear yellow liquid.
• Vapor Pressure: 0.292mmHg at 25°C
• Refractive Index: n20/D 1.542(lit.)
• Boiling Point: 202.5 °C at 760 mmHg
• PKA: -7.46±0.70(Predicted)
• Flash Point: 76.2 °C
• PSA: 22.00000
• Density: 1 g/cm³
• LogP: 1.22770
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.068413911
• Heavy Atom Count: 9
• Complexity: 122

Purity/Quality:

99% ^*data from raw suppliers

2-Acetyl-1-methylpyrrole >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=CN1C
• Description: May be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
• Uses: 2-Acetyl-1-methylpyrrole was employed as model pyrrole to investigate the antioxidative activity of nonenzymatic browning reactions. It was employed as catalyst for the sulfonylation of spectinomycin.

Technology Process of 2-Acetyl-1-methylpyrrole

There total 25 articles about 2-Acetyl-1-methylpyrrole 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: 93.0%

N-Methylpyrrole (96-54-8) + acetyl chloride (75-36-5) → N-methyl-2-acetylpyrrole (932-16-1)

Guidance literature:

With N-butylpyridinium tetrafluoroborate; ytterbium(III) triflate; at 20 ℃; for 1.5h;

Reference yield: 92.0%

N-Methylpyrrole (96-54-8) + N,N-dimethyl acetamide (127-19-5,116057-81-9) → N-methyl-2-acetylpyrrole (932-16-1)

Guidance literature:

N,N-dimethyl acetamide; With bis(trichloromethyl) carbonate; In tetrachloromethane; at 0 ℃;

N-Methylpyrrole; In tetrachloromethane; at 40 - 50 ℃; for 1h;

With sodium hydroxide; In tetrachloromethane;

Reference yield: 90.0%

1-methyl-2-vinyl-1H-pyrrole (2540-06-9) → N-methyl-2-acetylpyrrole (932-16-1)

Guidance literature:

With tert.-butylhydroperoxide; C₂₁H₁₉N₅Pd⁽²⁺⁾*2BF₄^(1-); In decane; acetonitrile; at 45 ℃; for 12h;

DOI:10.1021/acscatal.0c02729

upstream raw materials:

N-Methylpyrrole

sodium acetate

acetic anhydride

trifluoroborane diethyl ether

Downstream raw materials:

2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetic acid

1-(1-methyl-1H-pyrrole-2-yl)-2-phenyl-ethanone

6,12-diphenyl-dibenzo[b,f][1,5]diazocine

dimethyl [4-(2,4-dichlorophenyl)-3-(1-methyl-1H-pyrrol-2-ylcarbonyl)-2H-pyrazol-5-yl]phosphonate