2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone

Base Information

• Chemical Name: 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone
• CAS No.: 130408-89-8
• Molecular Formula: C6H4F3NO
• Molecular Weight: 163.10
• Hs Code.: 2933998090
• European Community (EC) Number: 821-419-2
• DSSTox Substance ID: DTXSID20565025
• Wikidata: Q82449943
• Mol file: 130408-89-8.mol

Synonyms:130408-89-8;2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone;2,2,2-trifluoro-1-(1H-pyrrol-3-yl)-1-ethanone;2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one;3-(Trifluoroacetyl)-1H-pyrrole;Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)-;Ethanone, 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)- (9CI);3-trifluoroacetylpyrrole;DTXSID20565025;RJDXBZJGMUWDDH-UHFFFAOYSA-N;MFCD12924726;AKOS005073512;MD-0200;SB62497;CS-0202147;E82414;EN300-108837;2,2,2-Trifluoro-1-(1H-pyrrol-3-yl)-ethanone;J-506715;Z1201626892

Chemical Property of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone

Chemical Property:

• Melting Point: 108-110 °C
• Boiling Point: 203.642 °C at 760 mmHg
• PKA: 14.30±0.50(Predicted)
• Flash Point: 76.96 °C
• PSA: 32.86000
• Density: 1.41 g/cm³
• LogP: 1.75970
• Storage Temp.: 2-8°C
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 163.02449824
• Heavy Atom Count: 11
• Complexity: 166

Purity/Quality:

97% ^*data from raw suppliers

2,2,2-trifluoro-1-(1H-pyrrol-3-yl)-1-ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CNC=C1C(=O)C(F)(F)F

Technology Process of 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone

There total 6 articles about 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanone 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: 87.0%

1,1,1-trifluoro-4-(2,2-dimethoxyethylamino)-3-buten-2-one (144219-77-2) → 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one (130408-89-8)

Guidance literature:

With water; trifluoroacetic acid; for 4h; Ambient temperature;

Reference yield: 81.0%

2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethanol → 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one (130408-89-8)

Guidance literature:

With tert.-butylhydroperoxide; In toluene; at 20 ℃; for 6h; Reagent/catalyst;

DOI:10.1002/chem.201404377

Reference yield: 72.0%

pyrrole (109-97-7,30604-81-0) + ethyl trifluoroacetaldehyde hemiacetal (433-27-2) → 2,2,2-trifluoro-1-(1H-pyrrol-3-yl)ethan-1-one (130408-89-8)

Guidance literature:

With tert.-butylhydroperoxide; In toluene; at 20 ℃; for 6h; Reagent/catalyst;

DOI:10.1002/chem.201404377

upstream raw materials:

3-(trifluoroacetyl)-1-(triisopropylsilyl)pyrrole

1,1,1-trifluoro-4-(2,2-dimethoxyethylamino)-3-buten-2-one

(E)-1,1,1-trifluoro-4-phenyl-4-ethoxy-2-(aminomethyl)-but-3-en-2-ol

ammonium hydroxide

Downstream raw materials:

(S)-1-(1-(1-(benzylamino)but-3-en-2-yl)-1H-pyrrol-3-yl)-2,2,2-trifluoroethanone

(S)-2,2,2-trifluoro-1-(1-(1-((4-methoxybenzyl)amino)but-3-en-2-yl)-1H-pyrrol-3-yl)ethanone

3-trifluoroacetyl-1-methylpyrrole

1-ethyl-3-trifluoroacetylpyrrole