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

Base Information

• Chemical Name: 2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one
• CAS No.: 18087-62-2
• Molecular Formula: C7H6 F3 N O
• Molecular Weight: 177.1238496
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90429327
• Nikkaji Number: J2.217.223I
• Wikidata: Q82242329
• Mol file: 18087-62-2.mol

Synonyms:18087-62-2;2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethanone;2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one;2,2,2-trifluoro-1-(1-methylpyrrol-2-yl)ethanone;Ethanone, 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)- (9CI);1-methyl-2-trifluoroacetylpyrrole;n-methyl-2-trifluoroacetopyrrol;SCHEMBL8888411;DTXSID90429327;HMS1759E09;1-methyl-2-trifluoroacetyl-pyrrole;MFCD07852052;AS-8784;2-(Trifluoroacetyl)-1-methyl-1H-pyrrole

Chemical Property of 2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

Chemical Property:

• PSA: 22.00000
• LogP: 1.77010
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 177.04014830
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

99%, ^*data from raw suppliers

2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)-Ethanone 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=CC=C1C(=O)C(F)(F)F

Technology Process of 2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one

There total 5 articles about 2,2,2-Trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-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: 98.0%

N-Methylpyrrole (96-54-8) + trifluoroacetic acid (76-05-1) → 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one (18087-62-2)

Guidance literature:

In diethyl ether; at 0 ℃; for 6h; Inert atmosphere;

DOI:10.1016/j.ejmech.2020.112043

Reference yield: 65.0%

N-Methylpyrrole (96-54-8) + trifluoroacetic anhydride (407-25-0) → 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one (18087-62-2)

Guidance literature:

With trifluorormethanesulfonic acid; In dichloromethane; at 20 ℃; for 6.5h; Cooling with ice;

DOI:10.1039/c4cc05964f

Reference yield:

1,1-dichloroethane (75-34-3) + trifluoroacetic anhydride (407-25-0) → 2,2,2-trifluoro-1-(1-methyl-1H-pyrrol-2-yl)ethan-1-one (18087-62-2)

Guidance literature:

In N-Methylpyrrole;

upstream raw materials:

N-Methylpyrrole

trifluoroacetic anhydride

1,1-dichloroethane

methyl bromide

Downstream raw materials:

1-(1-methyl-2-pyrrolyl)-2,2,2-trifluoroethyl p-nitrobenzoate

1,4-dimethyl-2-trifluoroacetylpyrrole

C₂₀H₁₉F₃N₂O₃S

1-methyl-4-nitro-pyrrol-2-carboxylic acid