2',4',5'-Trifluoroacetophenone

Base Information

• Chemical Name: 2',4',5'-Trifluoroacetophenone
• CAS No.: 129322-83-4
• Molecular Formula: C8H5F3O
• Molecular Weight: 174.122
• Hs Code.: 29143990
• European Community (EC) Number: 624-762-4
• DSSTox Substance ID: DTXSID20344099
• Nikkaji Number: J2.841.573G
• Wikidata: Q72510736
• Mol file: 129322-83-4.mol

Synonyms:2',4',5'-Trifluoroacetophenone;129322-83-4;1-(2,4,5-Trifluorophenyl)ethanone;2,4,5-TRIFLUOROACETOPHENONE;Ethanone, 1-(2,4,5-trifluorophenyl)-;1-(2,4,5-Trifluorophenyl)ethan-1-one;2\',4\',5\'-Trifluoro acetophenone;1-(2,4,5-Trifluoro-phenyl)-ethanone;SCHEMBL13390;DTXSID20344099;BBL100652;CK1154;MFCD00061193;STL554446;2/',4/',5/'-Trifluoroacetophenone;2\',4\',5\'-Trifluoroacetophenone;AKOS005063624;AC-3626;AM61755;CS-W017523;1-(2,4,5-Trifluorophenyl)ethanone #;2',4',5'-Trifluoroacetophenone, 99%;AS-15603;FT-0609800;T2758;J-005668

Chemical Property of 2',4',5'-Trifluoroacetophenone

Chemical Property:

• Appearance/Colour: Clear yellow liquid
• Melting Point: -7
• Refractive Index: n20/D 1.472(lit.)
• Boiling Point: 199.8 °C at 760 mmHg
• Flash Point: 71.1 °C
• PSA: 17.07000
• Density: 1.331 g/cm³
• LogP: 2.30650
• Storage Temp.: Sealed in dry,Room Temperature
• 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: 183

Purity/Quality:

99% ^*data from raw suppliers

2,4,5-Trifluoroacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, F
• Hazard Codes: Xi,F
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC(=C(C=C1F)F)F
• Uses: 2,4,5-Trifluoroacetophenone is a reagent in the preparation of indazolylpyrazolopyrimidines as type I B-Raf inhibitors with antitumor activity.

Technology Process of 2',4',5'-Trifluoroacetophenone

There total 5 articles about 2',4',5'-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: 87.0%

1,2,4-trifluorobenzene (367-23-7) + acetyl chloride (75-36-5) → 2',4',5'-trifluoroacetophenone (129322-83-4)

Guidance literature:

With aluminium trichloride; at 80 ℃; for 24h;

Reference yield: 72.0%

2',3',4',5',6'-pentafluoroacetophenone (652-29-9) → 2',4',5'-trifluoroacetophenone (129322-83-4) + 1-(2,3,5,6-tetrafluorophenyl)ethan-1-one

Guidance literature:

With water; triethylphosphine; In 1,4-dioxane; at 120 ℃; for 4h; Schlenk technique; Inert atmosphere; Glovebox;

DOI:10.1039/c9nj00721k

Reference yield: 47.0%

ethoxymagnesiummalonic ester + sulfuric acid (7664-93-9) + 2,4,5-trifluorobenzoyl chloride (88419-56-1) → 2',4',5'-trifluoroacetophenone (129322-83-4)

Guidance literature:

In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; diethyl ether; ethanol; acetic acid;

upstream raw materials:

1,2,4-trifluorobenzene

acetyl chloride

sulfuric acid

2,4,5-trifluorobenzoyl chloride

Downstream raw materials:

2-bromo-1-(2,4,5-trifluorophenyl)ethan-1-one

2,4,5-trifluoro-α-chloroacetophenone

2,5-difluoro-4-(3-methylpiperazin-1-yl)acetophenone hydrochloride

3-(dimethylamino)-1-(2,4,5-trifluorophenyl)prop-2-en-1-one

Refernces

• 1、 Konovalov, Valery V.,Laev, Sergey S.,Beregovaya, Irina V.,Shchegoleva, Lyudmila N.,Shteingarts, Vitalij D.,Tsvetkov, Yuri D.,Bilkis, Itzhak. "Fragmentation of radical anions of polyfluorinated benzoates". . p. 352 - 361. Retrieved 2007/10/03.
• 2、 -. "Fluorine-containing acetophenones optionally halogenated on the CH3 -group and their precurser fluorine-containing benzonitriles". . . Retrieved 2008/06/13.