4'-tert-Butyl-2,2,2-trifluoroacetophenone

Base Information

• Chemical Name: 4'-tert-Butyl-2,2,2-trifluoroacetophenone
• CAS No.: 73471-97-3
• Molecular Formula: C12H13 F3 O
• Molecular Weight: 230.23
• Hs Code.: 2914790090
• European Community (EC) Number: 675-545-6
• DSSTox Substance ID: DTXSID40373846
• Nikkaji Number: J758.117C
• Wikidata: Q82162207
• Mol file: 73471-97-3.mol

Synonyms:73471-97-3;4'-tert-Butyl-2,2,2-trifluoroacetophenone;1-(4-tert-butylphenyl)-2,2,2-trifluoroethanone;1-(4-(tert-butyl)phenyl)-2,2,2-trifluoroethanone;1-(4-tert-butylphenyl)-2,2,2-trifluoroethan-1-one;4'-t-butyl-2,2,2-trifluoroacetophenone;4'-(tert-Butyl)-2,2,2-trifluoroacetophenone;SCHEMBL9560214;DTXSID40373846;JGHXRQPPRZMKDB-UHFFFAOYSA-N;MFCD01319979;AKOS005259362;AB08905;PS-7722;CS-0455281;FT-0641462;EN300-1932766;A837839;1-(4-tert-butyl-phenyl)-2,2,2-trifluoro-ethanone;4'-tert-Butyl-alpha,alpha,alpha-trifluoroacetophenone;1-(4-(Tert-butyl)phenyl)-2,2,2-trifluoroethan-1-one;1-(4-tert-butylphenyl)-2,2,2-tris(fluoranyl)ethanone

Chemical Property of 4'-tert-Butyl-2,2,2-trifluoroacetophenone

Chemical Property:

• Vapor Pressure: 0.0254mmHg at 25°C
• Melting Point: 38-42 °C
• Boiling Point: 247.6°C at 760 mmHg
• Flash Point: 128.2°C
• PSA: 17.07000
• Density: 1.128g/cm³
• LogP: 3.72910
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 230.09184952
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

99%min ^*data from raw suppliers

4''-tert-Butyl-2,2,2-trifluoroacetophenone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4'-tert-Butyl-2,2,2-trifluoroacetophenone

There total 17 articles about 4'-tert-Butyl-2,2,2-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: 96.0%

4'-bromo-2,2,2-trifluoroacetophenone (16184-89-7) + potassium tert-butyltrifluoroboranuide → 1-(4-(tertbutyl)phenyl)-2,2,2-trifluoroethanone (73471-97-3)

Guidance literature:

With dipotassium hydrogenphosphate; nickel(II) bis(2,2,6,6-tetramethylheptane-3,5-dionate); Ir(dF(CF₃)ppy)2(bpy)PF₆; zinc dibromide; In N,N-dimethyl acetamide; at 27 ℃; for 48h; Inert atmosphere; Irradiation;

DOI:10.1021/jacs.7b06288

Reference yield: 80.0%

carbon monoxide (201230-82-2) + 1-tert-butyl-4-iodobenzene (35779-04-5) + C55H46CuF3P3 → 1-(4-(tertbutyl)phenyl)-2,2,2-trifluoroethanone (73471-97-3)

Guidance literature:

With diiodobis(triphenylphosphino)palladium(II); In 5,5-dimethyl-1,3-cyclohexadiene; at 70 ℃; for 24h; under 15001.5 Torr; Autoclave;

DOI:10.1039/c6ra12287f

Reference yield: 80.0%

(trifluoromethyl)trimethylsilane (81290-20-2) + 4-(1,1-dimethylethyl)benzoic acid (98-73-7) → 1-(4-(tertbutyl)phenyl)-2,2,2-trifluoroethanone (73471-97-3)

Guidance literature:

With dmap; cesium fluoride; trifluoroacetic anhydride; at 120 ℃; for 15h; Schlenk technique; Inert atmosphere;

DOI:10.1021/acs.orglett.1c01720

upstream raw materials:

tert-butylbenzene

2-(trifluoroacetyloxy)pyridine

trifluoroacetic anhydride

1-bromo-4-tert-butylbenzene

Downstream raw materials:

1-(4-tert-butylphenyl)-2,2,2-trifluoroethanol

Refernces

• 1、 Liu, Xue,Liu, Long,Huang, Tianzeng,Zhang, Jingjing,Tang, Zhi,Li, Chunya,Chen, Tieqiao. "Trifluoromethylation of Benzoic Acids: An Access to Aryl Trifluoromethyl Ketones". supporting information. p. 4930 - 4934. Retrieved 2021/06/30.
• 2、 -. "N-phenyl-N-p-toluenesulfonyl trifluoroacetamide (NTFTS) and application". Paragraph 0048-0051. . Retrieved 2019/08/02.