1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-1-one

Base Information

• Chemical Name: 1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-1-one
• CAS No.: 128887-06-9
• Molecular Formula: C₈H₈F₃NO
• Molecular Weight: 191.153
• DSSTox Substance ID: DTXSID00565048
• Wikidata: Q82449972
• Mol file: 128887-06-9.mol

Synonyms:128887-06-9;Ethanone, 1-(1,4-dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoro- (9CI);1-(1,4-dimethylpyrrol-2-yl)-2,2,2-trifluoroethanone;1-(1,4-Dimethyl-1H-Pyrrol-2-Yl)-2,2,2-Trifluoroethanone;DTXSID00565048;1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-1-one

Chemical Property of 1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-1-one

Chemical Property:

• PSA: 22.00000
• LogP: 2.07850
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 191.05579836
• Heavy Atom Count: 13
• Complexity: 214

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C(=C1)C(=O)C(F)(F)F)C

Technology Process of 1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-1-one

There total 4 articles about 1-(1,4-Dimethyl-1H-pyrrol-2-yl)-2,2,2-trifluoroethan-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:

4-chloromethyl-1-methyl-2-trifluoroacetylpyrrole (128887-00-3) → 1,4-dimethyl-2-trifluoroacetylpyrrole (128887-06-9)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; under 2068.6 Torr;

DOI:10.1016/S0040-4020(01)88363-0

Reference yield:

2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one (18087-62-2) → 1,4-dimethyl-2-trifluoroacetylpyrrole (128887-06-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / HCl gas / CH₂Cl₂ / 0.75 h / ice-bath

2: 1.9 g / H₂ / 10percent Pd-C / ethyl acetate / 2068.6 Torr

With hydrogenchloride; hydrogen; palladium on activated charcoal; In dichloromethane; ethyl acetate;

DOI:10.1016/S0040-4020(01)88363-0

Reference yield:

4-formyl-1-methyl-2-trifluoroacetylpyrrole (128887-03-6) → 1,4-dimethyl-2-trifluoroacetylpyrrole (128887-06-9)

Guidance literature:

Multi-step reaction with 3 steps

1: 95 percent / NaBH₄, HOAc / 1 h / Heating

2: SOCl₂ / benzene / 0.5 h / Heating

3: 1.9 g / H₂ / 10percent Pd-C / ethyl acetate / 2068.6 Torr

With sodium tetrahydroborate; thionyl chloride; hydrogen; acetic acid; palladium on activated charcoal; In ethyl acetate; benzene;

DOI:10.1016/S0040-4020(01)88363-0

upstream raw materials:

4-chloromethyl-1-methyl-2-trifluoroacetylpyrrole

2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

4-formyl-1-methyl-2-trifluoroacetylpyrrole

4-hydroxymethyl-1-methyl-2-trifluoroacetylpyrrole