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

Base Information

• Chemical Name: 4'-Methyl-3'-(trifluoromethyl)acetophenone
• CAS No.: 851262-98-1
• Molecular Formula: C10H9F3O
• Molecular Weight: 202.176
• Hs Code.: 2914700090
• European Community (EC) Number: 972-599-5
• DSSTox Substance ID: DTXSID20599325
• Wikidata: Q82495200
• Mol file: 851262-98-1.mol

Synonyms:4'-Methyl-3'-(trifluoromethyl)acetophenone;851262-98-1;1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone;1-(4-Methyl-3-(trifluoromethyl)phenyl)ethanone;1-[4-Methyl-3-(trifluoromethyl)phenyl]ethan-1-one;1-(4-Methyl-3-(trifluoromethyl)phenyl)ethan-1-one;SCHEMBL313001;DTXSID20599325;KXCYWGJWOOJKJP-UHFFFAOYSA-N;BJB26298;MFCD08532499;AKOS015956591;JS-4588;CS-0279657;EN300-1931013

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

Chemical Property:

• PSA: 17.07000
• LogP: 3.21640
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 202.06054939
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

98% ^*data from raw suppliers

4'-Methyl-3'-(trifluoromethyl)acetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)C)C(F)(F)F

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

There total 3 articles about 4'-Methyl-3'-(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: 77.0%

1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone (208173-24-4) → 1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (851262-98-1)

Guidance literature:

diethyl malonate; With potassium tert-butylate; In dimethyl sulfoxide; at 0 - 20 ℃; for 0.333333h;

1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone; In dimethyl sulfoxide; at 20 - 60 ℃; for 22h;

With potassium hydroxide; In water; dimethyl sulfoxide; at 0 - 100 ℃; for 23h;

Reference yield:

N-methoxy-N,4-dimethyl-3-(trifluoromethyl)benzamide (1173793-77-5) + methylmagnesium bromide (75-16-1) → 1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (851262-98-1)

Guidance literature:

at 0 - 20 ℃; for 2h; Inert atmosphere;

Reference yield:

4-methyl-3-(trifluoromethyl)benzoic acid (261952-01-6) → 1-[4-methyl-3-(trifluoromethyl)phenyl]ethanone (851262-98-1)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride / dichloromethane / 20 °C

2: 2 h / 0 - 20 °C / Inert atmosphere

With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane;

upstream raw materials:

1-(4-fluoro-3-(trifluoromethyl)phenyl)ethanone

N-methoxy-N,4-dimethyl-3-(trifluoromethyl)benzamide

methylmagnesium bromide

4-methyl-3-(trifluoromethyl)benzoic acid

Downstream raw materials:

1-[4-Methoxy-3-(trifluoromethyl)phenyl]ethanone