3'-Fluoro-4'-(trifluoromethyl)acetophenone

Base Information

• Chemical Name: 3'-Fluoro-4'-(trifluoromethyl)acetophenone
• CAS No.: 237761-81-8
• Molecular Formula: C₉H₆F₄O
• Molecular Weight: 206.14
• Hs Code.: 2914700090
• European Community (EC) Number: 671-882-8
• DSSTox Substance ID: DTXSID40372117
• Wikidata: Q72477214
• Mol file: 237761-81-8.mol

Synonyms:237761-81-8;3'-Fluoro-4'-(trifluoromethyl)acetophenone;1-(3-fluoro-4-(trifluoromethyl)phenyl)ethanone;1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone;3-fluoro-4-(trifluoromethyl)acetophenone;Ethanone, 1-[3-fluoro-4-(trifluoromethyl)phenyl]-;SCHEMBL313169;DTXSID40372117;AMY14400;CK2559;MFCD00236273;AKOS005259092;AS-45925;CS-0059207;FT-0676130;1-(3-fluoro-4-trifluoromethylphenyl)ethanone;1-[3-fluoranyl-4-(trifluoromethyl)phenyl]ethanone;A816892

Chemical Property of 3'-Fluoro-4'-(trifluoromethyl)acetophenone

Chemical Property:

• Appearance/Colour: liquid
• Refractive Index: 1.449
• Boiling Point: 225.6 °C at 760 mmHg
• Flash Point: 85.1 °C
• PSA: 17.07000
• Density: 1.299 g/cm³
• LogP: 3.04710
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 206.03547746
• Heavy Atom Count: 14
• Complexity: 223

Purity/Quality:

97% ^*data from raw suppliers

3'-Fluoro-4'-(trifluoromethyl)acetophenone 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3'-Fluoro-4'-(trifluoromethyl)acetophenone

There total 4 articles about 3'-Fluoro-4'-(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: 100.0%

→ 1-(3-fluoro-4-(trifluoromethyl)phenyl)ethan-1-one (237761-81-8)

Guidance literature:

In tetrahydrofuran; at 20 ℃; for 2h; Cooling with ice;

Reference yield:

C35H54F4NiOP2 → 1-(3-fluoro-4-(trifluoromethyl)phenyl)ethan-1-one (237761-81-8)

Guidance literature:

With tetrabutyl-ammonium chloride; trichloroacetonitrile; In toluene; at 20 ℃; for 1h; Inert atmosphere; Sealed tube;

DOI:10.1002/anie.202004116

Reference yield:

3-fluoro-4-hydroxyacetophenone (403-14-5) → 1-(3-fluoro-4-(trifluoromethyl)phenyl)ethan-1-one (237761-81-8)

Guidance literature:

Multi-step reaction with 3 steps

1: triethylamine / dichloromethane / 0 - 20 °C / Inert atmosphere; Sealed tube

2: trimethylphosphane / toluene / 36 h / 65 °C / Inert atmosphere; Sealed tube

3: tetrabutyl-ammonium chloride; trichloroacetonitrile / toluene / 1 h / 20 °C / Inert atmosphere; Sealed tube

With tetrabutyl-ammonium chloride; triethylamine; trichloroacetonitrile; trimethylphosphane; In dichloromethane; toluene;

DOI:10.1002/anie.202004116

upstream raw materials:

3-fluoro-4-hydroxyacetophenone

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