2-[4-(Trifluoromethyl)phenyl]cyclohexan-1-one

Base Information

• Chemical Name: 2-[4-(Trifluoromethyl)phenyl]cyclohexan-1-one
• CAS No.: 52776-13-3
• Molecular Formula: C13H13F3O
• Molecular Weight: 242.241
• DSSTox Substance ID: DTXSID90461984
• Mol file: 52776-13-3.mol

Synonyms:2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one;52776-13-3;2-(4-(Trifluoromethyl)phenyl)cyclohexanone;SCHEMBL719480;C13H13F3O;DTXSID90461984;CCA77613;AKOS012096552;2-(4-trifluoromethylphenyl)cyclohexanone;CS-0265269;EN300-97386;Z1020779970

Chemical Property of 2-[4-(Trifluoromethyl)phenyl]cyclohexan-1-one

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 242.09184952
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1CCC(=O)C(C1)C2=CC=C(C=C2)C(F)(F)F

Technology Process of 2-[4-(Trifluoromethyl)phenyl]cyclohexan-1-one

There total 9 articles about 2-[4-(Trifluoromethyl)phenyl]cyclohexan-1-one 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: 94.0%

rac-(-)-2-(4-(trifluoromethyl)phenyl)cyclohexan-1-ol → 2-(4-(trifluoromethyl)phenyl)cyclohexan-1-one (52776-13-3)

Guidance literature:

With Dess-Martin periodane; In dichloromethane; for 2h; Inert atmosphere;

DOI:10.1021/jacs.5b02946

Reference yield: 76.0%

1-(4-trifluoromethylphenyl)-5-hexen-2-one (838826-65-6) → 2-(4-(trifluoromethyl)phenyl)cyclohexan-1-one (52776-13-3)

Guidance literature:

With chloro-trimethyl-silane; copper dichloride; dichloro bis(acetonitrile) palladium(II); In 1,4-dioxane; at 70 ℃; for 12h;

DOI:10.1002/chem.200400459

Reference yield: 50.7%

p-trifluoromethylphenyl bromide (402-43-7) + cyclohexanone (108-94-1,11119-77-0,9003-41-2,9075-99-4) → 2-(4-(trifluoromethyl)phenyl)cyclohexan-1-one (52776-13-3)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100 ℃; for 20h; Inert atmosphere;

upstream raw materials:

1-(4-trifluoromethylphenyl)-5-hexen-2-one

4-bromomethyltrifluoromethylbenzene

4-(1',3'-dithian-2'-yl)but-1-ene

p-trifluoromethylphenyl bromide

Downstream raw materials:

6-oxo-6-(4-(trifluoromethyl)phenyl)hexanoic acid