1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone

Base Information

• Chemical Name: 1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone
• CAS No.: 1060810-86-7
• Molecular Formula: C8H6F3NO
• Molecular Weight: 189.1345496
• Hs Code.: 2933399990
• European Community (EC) Number: 874-295-7
• DSSTox Substance ID: DTXSID90694992
• Wikidata: Q82623960
• Mol file: 1060810-86-7.mol

Synonyms:1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone;1060810-86-7;1-[2-(trifluoromethyl)pyridin-4-yl]ethanone;1-[2-(TRIFLUOROMETHYL)PYRIDIN-4-YL]ETHAN-1-ONE;2-TRIFLUOROMETHYL-4-ACETYLPYRIDINE;SCHEMBL16690807;DTXSID90694992;BMONBFLXHMNABJ-UHFFFAOYSA-N;MFCD11847720;AKOS016002714;AB64724;AC-29141;AS-65736;1-(2-(Trifluoromethyl)yridin-4-l)thanone;CS-0155103;EN300-3012154

Chemical Property of 1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone

Chemical Property:

• Boiling Point: 192.0±35.0 °C(Predicted)
• PKA: -1.15±0.20(Predicted)
• PSA: 29.96000
• Density: 1.280±0.06 g/cm3(Predicted)
• LogP: 2.30300
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 189.04014830
• Heavy Atom Count: 13
• Complexity: 202

Purity/Quality:

99%, ^*data from raw suppliers

1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC(=NC=C1)C(F)(F)F

Technology Process of 1-(2-(Trifluoromethyl)pyridin-4-yl)ethanone

There total 3 articles about 1-(2-(Trifluoromethyl)pyridin-4-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: 89.77%

N-methoxy-N-methyl-2-(trifluoromethyl)isonicotinamide (1211538-49-6) + methylmagnesium bromide (75-16-1) → 1-(2-(trifluoromethyl)pyridin-4-yl)ethanone (1060810-86-7)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃;

Reference yield:

N-methoxy-N-methyl-2-(trifluoromethyl)isonicotinamide (1211538-49-6) → 1-(2-(trifluoromethyl)pyridin-4-yl)ethanone (1060810-86-7)

Guidance literature:

With methylmagnesium bromide; In tetrahydrofuran; diethyl ether; at -70 - 0 ℃; for 2h; Inert atmosphere;

Reference yield:

2-(trifluoromethyl)-4-pyridinecarboxylic acid (131747-41-6) → 1-(2-(trifluoromethyl)pyridin-4-yl)ethanone (1060810-86-7)

Guidance literature:

Multi-step reaction with 2 steps

1: N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; N-ethyl-N,N-diisopropylamine / dichloromethane / 15 h / 0 - 25 °C

2: methylmagnesium bromide / tetrahydrofuran; diethyl ether / 2 h / -70 - 0 °C / Inert atmosphere

With methylmagnesium bromide; N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In tetrahydrofuran; diethyl ether; dichloromethane;

upstream raw materials:

2-(trifluoromethyl)-4-pyridinecarboxylic acid

N-methoxy-N-methyl-2-(trifluoromethyl)isonicotinamide

methylmagnesium bromide

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