5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione

Base Information

• Chemical Name: 5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione
• CAS No.: 55579-73-2
• Molecular Formula: C13H11F3O2
• Molecular Weight: 256.22
• Hs Code.: 2914790090
• DSSTox Substance ID: DTXSID30345916
• Wikidata: Q82118715
• ChEMBL ID: CHEMBL1939173
• Mol file: 55579-73-2.mol

Synonyms:55579-73-2;5-(2-(TRIFLUOROMETHYL)PHENYL)CYCLOHEXANE-1,3-DIONE;5-[2-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;5-(2-TRIFLUOROMETHYL-PHENYL)-CYCLOHEXANE-1,3-DIONE;1,3-Cyclohexanedione, 5-[2-trifluoromethylphenyl]-;SCHEMBL7569154;CHEMBL1939173;DTXSID30345916;CS-D0082;AKOS017549777;5-(2-trifluoromethylphenyl)cyclohexane-1,3-dione;A870155;5-(2-Trifluoromethyl-phenyl)cyclohexane-1,3-dione;5-[2-(Trifluoromethyl)phenyl]-1,3-cyclohexanedione #

Chemical Property of 5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione

Chemical Property:

• Vapor Pressure: 3.1E-05mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 355.6°C at 760 mmHg
• PKA: 4.78±0.20(Predicted)
• Flash Point: 127.8°C
• PSA: 34.14000
• Density: 1.299g/cm³
• LogP: 3.11110
• Storage Temp.: 2-8°C
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 256.07111408
• Heavy Atom Count: 18
• Complexity: 333

Purity/Quality:

99%, ^*data from raw suppliers

3-Hydroxy-5-[2-(trifluoromethyl)phenyl]cyclohex-2-ene-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC(=O)CC1=O)C2=CC=CC=C2C(F)(F)F

Technology Process of 5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione

There total 6 articles about 5-(2-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione 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:

2-trifluoromethylbenzalacetone (76293-37-3) + diethyl malonate (105-53-3) → 5-(2-trifluoromethylphenyl)cyclohexane-1,3-dione (55579-73-2)

Guidance literature:

2-trifluoromethylbenzalacetone; diethyl malonate; With sodium ethanolate; In ethanol; for 12h;

With sodium hydroxide; In ethanol; water; for 12h;

With hydrogenchloride; In diethyl ether; water;

DOI:10.1016/j.bmc.2011.11.039

Reference yield:

2-Trifluoromethylbenzaldehyde (447-61-0) → 5-(2-trifluoromethylphenyl)cyclohexane-1,3-dione (55579-73-2)

Guidance literature:

Multi-step reaction with 4 steps

1: 86 percent / 50percent aq. NaOH / 72 h / Ambient temperature

2: EtONa / ethanol / 6 h / Heating

3: 2 N NaOH / 2 h / Heating

4: 5 N H₂SO₄ / 4.5 h / Heating

With sodium hydroxide; sulfuric acid; sodium ethanolate; In ethanol;

DOI:10.1021/jm00097a001

Reference yield:

2-trifluoromethylbenzalacetone (76293-37-3) → 5-(2-trifluoromethylphenyl)cyclohexane-1,3-dione (55579-73-2)

Guidance literature:

Multi-step reaction with 3 steps

1: EtONa / ethanol / 6 h / Heating

2: 2 N NaOH / 2 h / Heating

3: 5 N H₂SO₄ / 4.5 h / Heating

With sodium hydroxide; sulfuric acid; sodium ethanolate; In ethanol;

DOI:10.1021/jm00097a001

upstream raw materials:

2-Trifluoromethylbenzaldehyde

2-trifluoromethylbenzalacetone

diethyl malonate

Downstream raw materials:

7-chloro-10-hydroxy-1-oxo-3-(2-trifluoromethylphenyl)-1,2,3,4-tetrahydro-9(10H)-acridone

7-Chloro-1-[(E)-3-dimethylamino-propylimino]-10-hydroxy-3-(2-trifluoromethyl-phenyl)-1,3,4,10-tetrahydro-2H-acridin-9-one

7-Chloro-3-(2-trifluoromethyl-phenyl)-3,4-dihydro-2H,10H-acridine-1,9-dione

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