5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-one

Base Information

• Chemical Name: 5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-one
• CAS No.: 363152-96-9
• Molecular Formula: C5H5F2NO
• Molecular Weight: 133.09600
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID50460413
• Nikkaji Number: J1.526.781J
• Wikidata: Q82284454
• Mol file: 363152-96-9.mol

Synonyms:363152-96-9;5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-one;2H-Pyrrol-2-one, 5,5-difluoro-1,5-dihydro-1-methyl-;DTXSID50460413;AKOS006291590

Chemical Property of 5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-one

Chemical Property:

• PSA: 20.31000
• LogP: 0.54530
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 133.03392011
• Heavy Atom Count: 9
• Complexity: 176

Purity/Quality:

99%+ ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=O)C=CC1(F)F

Technology Process of 5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-one

There total 4 articles about 5,5-Difluoro-1-methyl-1H-pyrrol-2(5H)-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: 51.0%

1-methyl-1H-pyrrole-2-carbonitrile (34884-10-1) → 5,5,-difluoro-1-methyl-3-pyrrolin-2-one (363152-96-9) + 2,5,5,-trifluoro-1-methyl-3-pyrroline-2-carbonitrile (363152-97-0)

Guidance literature:

1-methyl-1H-pyrrole-2-carbonitrile; With triethylamine pentahydrogen fluoride salt; In acetonitrile; at 20 ℃; Electrochemical reaction;

With water; In acetonitrile; for 4h;

DOI:10.1021/jo0520745

Reference yield:

1-methyl-1H-pyrrole-2-carbonitrile (34884-10-1) → 5,5,-difluoro-1-methyl-3-pyrrolin-2-one (363152-96-9) + 5-cyano-5-fluoro-1-methyl-3-pyrrolin-2-one + 2,5,5,-trifluoro-1-methyl-3-pyrroline-2-carbonitrile (363152-97-0)

Guidance literature:

With triethylamine pentahydrogen fluoride salt; water; In acetonitrile; at 20 ℃; Electrochemical reaction;

DOI:10.1016/S0040-4039(01)00866-8

Reference yield:

1-methyl-1H-pyrrole-2-carbonitrile (34884-10-1) → 5,5,-difluoro-1-methyl-3-pyrrolin-2-one (363152-96-9) + 5-cyano-5-fluoro-1-methyl-3-pyrrolin-2-one + 2-cyano-5-fluoro-1-methylpyrrole (363152-94-7) + 2,5,5,-trifluoro-1-methyl-3-pyrroline-2-carbonitrile (363152-97-0)

Guidance literature:

With triethylamine tris(hydrogen fluoride); In acetonitrile; at 20 ℃; Further Variations:; Reagents; Product distribution; Electrolysis;

DOI:10.1055/s-2002-35621

upstream raw materials:

1-methyl-1H-pyrrole-2-carbonitrile