2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone

Base Information

• Chemical Name: 2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone
• CAS No.: 58808-61-0
• Molecular Formula: C8H4F3NO3
• Molecular Weight: 219.12
• Hs Code.: 2914790090
• DSSTox Substance ID: DTXSID90453884
• Nikkaji Number: J3.133.215J
• Mol file: 58808-61-0.mol

Synonyms:2,2,2-trifluoro-1-(4-nitrophenyl)ethanone;58808-61-0;Ethanone, 2,2,2-trifluoro-1-(4-nitrophenyl)-;Ethanone, 2,2,2-trifluoro-1-(4-nitrophenyl)- (9CI);4'-Nitro-2,2,2-trifluoroacetophenone;SCHEMBL4284153;DTXSID90453884;CS-D0867;MFCD13173414;AKOS016014330;AS-42515;2,2,2-trifluoro-1-(4-nitro-phenyl)-ethanone;EN300-249083;2,2,2-trifluoro-1-(4-nitrophenyl)ethan-1-one;alpha,alpha,alpha-Trifluoro-4'-nitroacetophenone;A848307;J-520455;Ethanone,2,2,2-trifluoro-1-(4-nitrophenyl)- (9CI)

Chemical Property of 2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone

Chemical Property:

• Boiling Point: 253.9±35.0 °C(Predicted)
• PSA: 62.89000
• Density: 1.468±0.06 g/cm3(Predicted)
• LogP: 2.86300
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 219.01432748
• Heavy Atom Count: 15
• Complexity: 263

Purity/Quality:

97% ^*data from raw suppliers

2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)C(F)(F)F)[N+](=O)[O-]

Technology Process of 2,2,2-Trifluoro-1-(4-nitrophenyl)ethanone

There total 18 articles about 2,2,2-Trifluoro-1-(4-nitrophenyl)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: 99.0%

2,2,2-trifluoro-1-(4-nitrophenyl)ethan-1-ol (241127-76-4,73048-49-4) → α,α,α-trifluoro-4-nitroacetophenone (58808-61-0)

Guidance literature:

With 2,6-dimethylpyridine; 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium tetrafluoroborate; In dichloromethane; at 20 ℃; Sealed tube;

DOI:10.1021/jo301477s

Reference yield: 85.0%

trimethyl-[2,2,2-trifluoro-1-methoxy-1-(4-nitro-phenyl)-ethoxy]-silane + aqueous sodium chloride → α,α,α-trifluoro-4-nitroacetophenone (58808-61-0)

Guidance literature:

With hydrogenchloride; In 1,4-dioxane; water;

Reference yield: 81.0%

4-nitrobenzoic acid methyl ester (619-50-1) + (trifluoromethyl)trimethylsilane (81290-20-2) → α,α,α-trifluoro-4-nitroacetophenone (58808-61-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; dichloromethane; for 18h; Ambient temperature;

DOI:10.1002/(SICI)1521-3773(19980403)37:6<820::AID-ANIE820>3.0.CO;2-M

upstream raw materials:

pyridine

4-nitro-benzoyl chloride

benzoyl chloride

4-nitrobenzoic acid methyl ester

Downstream raw materials:

N,N-Dimethylvalin-(p-nitrophenyl)ester

α,α-bis(trifluoromethyl)-4-nitrobenzylalkohol

4-nitrobenzoesaeure-α,α-bis(trifluormethyl)-4-nitrobenzylester

(S)-12-(4-nitrophenyl)-12-trifluoromethyl-5,6,11,12-tetrahydrobenzo[2,3]azepino[5,6-b]indole