2',4',6'-Trifluoroacetophenone

Base Information

• Chemical Name: 2',4',6'-Trifluoroacetophenone
• CAS No.: 51788-77-3
• Molecular Formula: C8H5F3O
• Molecular Weight: 174.122
• Hs Code.: 29147000
• European Community (EC) Number: 642-711-4
• DSSTox Substance ID: DTXSID80380291
• Nikkaji Number: J2.815.652I
• Wikidata: Q72510733
• Mol file: 51788-77-3.mol

Synonyms:51788-77-3;2',4',6'-Trifluoroacetophenone;1-(2,4,6-trifluorophenyl)ethanone;2,4,6-trifluoroacetophenone;1-(2,4,6-trifluorophenyl)ethan-1-one;Ethanone, 1-(2,4,6-trifluorophenyl)-;SCHEMBL8583;DTXSID80380291;FFJSZHCBWFPSJI-UHFFFAOYSA-N;MFCD00061194;AKOS000160271;AC-3627;AM62017;CS-W017527;GS-6112;A7622;FT-0609858;T2733;EN300-112489

Chemical Property of 2',4',6'-Trifluoroacetophenone

Chemical Property:

• Vapor Pressure: 0.961mmHg at 25°C
• Refractive Index: 1.473
• Boiling Point: 179 °C at 760 mmHg
• Flash Point: 62.1 °C
• PSA: 17.07000
• Density: 1.303 g/cm³
• LogP: 2.30650
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.02924926
• Heavy Atom Count: 12
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

2'',4'',6''-Trifluoroacetophenone ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=C(C=C(C=C1F)F)F
• Uses: 2',4',6'-Trifluoroacetophenone was the reactant in the synthesis of 4, 6-and 6, 7-difluoro-3-methyl-1H-indazoles.

Technology Process of 2',4',6'-Trifluoroacetophenone

There total 3 articles about 2',4',6'-Trifluoroacetophenone 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: 80.0%

1,3,5-trifluorobenzene (372-38-3) + acetyl chloride (75-36-5) → 1-(2,4,6-trifluorophenyl)ethan-1-one (51788-77-3)

Guidance literature:

With aluminium trichloride; for 10h; Heating;

DOI:10.1016/S0022-1139(00)82581-6

Reference yield: 60.0%

2,4,6-trifluorobromobenzene (2367-76-2) + acetic anhydride (108-24-7) → 1-(2,4,6-trifluorophenyl)ethan-1-one (51788-77-3)

Guidance literature:

2,4,6-trifluorobromobenzene; With magnesium; In tetrahydrofuran; at 50 ℃; for 2h;

acetic anhydride; In tetrahydrofuran; at -10 - 10 ℃; for 3h;

Reference yield:

1,3,5-trifluorobenzene (372-38-3) + acetic anhydride (108-24-7) → 1-(2,4,6-trifluorophenyl)ethan-1-one (51788-77-3)

Guidance literature:

With aluminium trichloride; In carbon disulfide; Heating;

DOI:10.1039/P29740000119

upstream raw materials:

1,3,5-trifluorobenzene

acetyl chloride

acetic anhydride

2,4,6-trifluorobromobenzene

Downstream raw materials:

tert-butyl (1S,4S)-5-(2-acetyl-3,5-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

1-(2-amino-4,6-difluorophenyl)ethanone

(1S,4S)-tert-butyl 5-(4-((E)-3-(dimethylamino)acryloyl)-3,5-difluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

Refernces

• 1、 Joshi, Krishna C.,Pathak, Vijai N.,Grover, (Miss) Vineeta. "Studies in Fluorinated 1,3-Diketones and Related Compounds - Part XIII: Synthetic and Spectral Studies of Some New Fluorinated Tris Europium 1,3-Diketonates". . p. 293 - 294. Retrieved 2007/10/02.