4'-iso-Propyl-2,2,2-trifluoroacetophenone

Base Information

• Chemical Name: 4'-iso-Propyl-2,2,2-trifluoroacetophenone
• CAS No.: 124211-72-9
• Molecular Formula: C11H11 F3 O
• Molecular Weight: 216.1996496
• European Community (EC) Number: 675-481-9
• DSSTox Substance ID: DTXSID20374816
• Nikkaji Number: J758.115G
• Wikidata: Q82163382
• Mol file: 124211-72-9.mol

Synonyms:124211-72-9;4'-iso-Propyl-2,2,2-trifluoroacetophenone;2,2,2-trifluoro-1-(4-propan-2-ylphenyl)ethanone;2,2,2-trifluoro-1-(4-isopropylphenyl)ethanone;4'-isopropyl-2,2,2-trifluoroacetophenone;Ethanone, 2,2,2-trifluoro-1-[4-(1-methylethyl)phenyl]- (9CI);2,2,2-TRIFLUORO-1-[4-(PROPAN-2-YL)PHENYL]ETHAN-1-ONE;ETHANONE, 2,2,2-TRIFLUORO-1-[4-(1-METHYLETHYL)PHENYL]-;Ethanone,2,2,2-trifluoro-1-[4-(1-methylethyl)phenyl]-;SCHEMBL13384248;DTXSID20374816;JXAARZPBEHNXIL-UHFFFAOYSA-N;MFCD01319978;AKOS012259943;AB08904;FS-5573;CS-0443131;N12331;EN300-1939364;2,2,2-trifluoro-1-(4-isopropyl-phenyl)-ethanone;A890570;2,2,2-Trifluoro-1-(4-isopropylphenyl)ethan-1-one;4'-Isopropyl-alpha,alpha,alpha-trifluoroacetophenone;J-005055

Chemical Property of 4'-iso-Propyl-2,2,2-trifluoroacetophenone

Chemical Property:

• Vapor Pressure: 0.0381mmHg at 25°C
• Refractive Index: 1.455
• Boiling Point: 240.4°Cat760mmHg
• Flash Point: 115.1°C
• PSA: 17.07000
• Density: 1.153g/cm³
• LogP: 3.55500
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 216.07619946
• Heavy Atom Count: 15
• Complexity: 225

Purity/Quality:

98%min ^*data from raw suppliers

4'-iso-propyl-2,2,2-trifluoroacetophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4'-iso-Propyl-2,2,2-trifluoroacetophenone

There total 6 articles about 4'-iso-Propyl-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: 78.0%

Isopropylbenzene (98-82-8) + 2-(trifluoroacetyloxy)pyridine (96254-05-6) → 2,2,2-trifluoro-1-(4-isopropylphenyl)ethan-1-one (124211-72-9)

Guidance literature:

With aluminium trichloride; In dichloromethane; at 0 ℃; for 4h;

Reference yield: 74.0%

2,2,2-trifluoro-1-pyrrolidin-1-ylethanone (6442-87-1) + 4-iso-propylbromobenzene (586-61-8) → 2,2,2-trifluoro-1-(4-isopropylphenyl)ethan-1-one (124211-72-9)

Guidance literature:

4-iso-propylbromobenzene; With magnesium; In tetrahydrofuran; Inert atmosphere;

2,2,2-trifluoro-1-pyrrolidin-1-ylethanone; In tetrahydrofuran; Inert atmosphere; Reflux;

DOI:10.1021/jm1004072

Reference yield: 46.0%

Isopropylbenzene (98-82-8) + 1-(trifluoroacetyl)-4-(dimethylamino)pyridinium trifluoroacetate → 2,2,2-trifluoro-1-(4-isopropylphenyl)ethan-1-one (124211-72-9)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 15h; Ambient temperature;

DOI:10.1055/s-1996-4444

upstream raw materials:

Isopropylbenzene

2-(trifluoroacetyloxy)pyridine

2,2,2-trifluoro-1-pyrrolidin-1-ylethanone

4-iso-propylbromobenzene

Downstream raw materials:

2,2,2-trifluoro-1-(4-isopropyl-3-nitrophenyl)ethanone

Refernces

• 1、 Cui, Bin,Sun, Hui,Xu, Yibo,Duan, Lili,Li, Yue-Ming. "MgCl2-catalyzed trifluoromethylation of carbonyl compounds using (trifluoromethyl)trimethylsilane as the trifluoromethylating agent". . p. 6754 - 6762. Retrieved 2017/11/09.
• 2、 Kim, Kil-Joong,Lee, Hyi-Seung,Kim, Kyongtae. "Reactions of 1-aryl-2,2,2-trifluoroethanone oximes with tetrasulfur tetranitride: Novel synthesis of 5-Aryl-5-trifluoromethyl-4H-1,3,2,4,6-dithiatriazines and 1-Aryl-2,2,2-trifluoroethanonylidenaminosulfenamides". . p. 295 - 302. Retrieved 2007/10/03.