2',4'-Bis(trifluoromethyl)acetophenone

Base Information

• Chemical Name: 2',4'-Bis(trifluoromethyl)acetophenone
• CAS No.: 237069-82-8
• Molecular Formula: C10H6 F6 O
• Molecular Weight: 256.1444
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID60371122
• Nikkaji Number: J1.927.530B
• Wikidata: Q72447124
• Mol file: 237069-82-8.mol

Synonyms:237069-82-8;2',4'-Bis(trifluoromethyl)acetophenone;1-(2,4-Bis(trifluoromethyl)phenyl)ethanone;1-[2,4-bis(trifluoromethyl)phenyl]ethanone;Ethanone, 1-[2,4-bis(trifluoromethyl)phenyl]-;2,4-DI(TRIFLUOROMETHYL)ACETOPHENONE;MFCD00042495;1-[2,4-Bis(trifluoromethyl)phenyl]ethan-1-one;2,4-BIS(TRIFLUOROMETHYL)ACETOPHENONE;SCHEMBL1996550;DTXSID60371122;SC5037;AKOS005256152;AS-19442;CS-0084600;FT-0746416;2',4'-Bis(trifluoromethyl)acetophenone, 97%;2,4-BIS(TRIFLUOROMETHYL)ACETOPHENONE98;A816858

Chemical Property of 2',4'-Bis(trifluoromethyl)acetophenone

Chemical Property:

• Refractive Index: 1.4200
• Boiling Point: 211°Cat760mmHg
• Flash Point: 78.9°C
• PSA: 17.07000
• Density: 1.362g/cm³
• LogP: 3.92680
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 256.03228378
• Heavy Atom Count: 17
• Complexity: 292

Purity/Quality:

97% ^*data from raw suppliers

2'',4''-Bis(trifluoromethyl)acetophenone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2',4'-Bis(trifluoromethyl)acetophenone

There total 2 articles about 2',4'-Bis(trifluoromethyl)acetophenone 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: 94.0%

(rac)-1-(2,4-bis(trifluoromethyl)phenyl)ethanol + 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione (61717-82-6) → 1-(2,4-bis(trifluoromethyl)phenyl)ethan-1-one (237069-82-8)

Guidance literature:

In ethyl acetate; at 87 ℃; for 15h; Inert atmosphere;

DOI:10.1021/jacs.5b13236

Reference yield:

2,4-bis(trifluoromethyl)benzaldehyde (59664-42-5) → 1-(2,4-bis(trifluoromethyl)phenyl)ethan-1-one (237069-82-8)

Guidance literature:

Multi-step reaction with 2 steps

1: hexane; diethyl ether / -78 - 20 °C / Inert atmosphere

2: ethyl acetate / 15 h / 87 °C / Inert atmosphere

In diethyl ether; hexane; ethyl acetate;

DOI:10.1021/jacs.5b13236

Reference yield: 79.0%

methyl magnesium iodide (917-64-6) + 1-(2,4-bis(trifluoromethyl)phenyl)ethan-1-one (237069-82-8) → 2-[2',4'-bis(trifluoromethyl)phenyl]propan-2-ol

Guidance literature:

In diethyl ether; at 20 ℃; for 0.666667h; Inert atmosphere;

DOI:10.1021/acs.joc.5b02203

upstream raw materials:

2,4-bis(trifluoromethyl)benzaldehyde

1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione

Downstream raw materials:

(1-{1-[2,4-bis(trifluoromethyl)phenyl]ethenyl}piperidin-4-yl)methanol

(1-{1-[2,4-bis(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methanol

1-{1-[2,4-bis(trifluoromethyl)phenyl]ethyl}piperidine-4-carbaldehyde

C₂₂H₂₁F₆N₃OS

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