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

Base Information

• Chemical Name: 5-(3-(Trifluoromethyl)phenyl)cyclohexane-1,3-dione
• CAS No.: 144128-67-6
• Molecular Formula: C13H11F3O2
• Molecular Weight: 256.22000
• Hs Code.: 2914790090
• DSSTox Substance ID: DTXSID00372370
• Nikkaji Number: J1.177.286B
• Wikidata: Q82160047
• ChEMBL ID: CHEMBL1938994
• Mol file: 144128-67-6.mol

Synonyms:144128-67-6;5-(3-(TRIFLUOROMETHYL)PHENYL)CYCLOHEXANE-1,3-DIONE;5-[3-(trifluoromethyl)phenyl]cyclohexane-1,3-dione;1,3-Cyclohexanedione, 5-[3-(trifluoromethyl)phenyl]-;Maybridge3_006530;CHEMBL1938994;SCHEMBL12676364;DTXSID00372370;CHEBI:195163;FWTLOIJYBHLVCC-UHFFFAOYSA-N;HMS1449I18;CS-D0080;MFCD00111873;AKOS022175554;CCG-248320;IDI1_017917;A920498;SR-01000004602;5-[3-(triluoromethyl)phenyl]cyclohexane-1,3-dione;SR-01000004602-1

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

Chemical Property:

• PSA: 34.14000
• LogP: 3.11110
• Storage Temp.: under inert gas (nitrogen or Argon) at 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

5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione ^*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=C2)C(F)(F)F

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

There total 4 articles about 5-(3-(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:

3-Trifluoromethylbenzaldehyde (454-89-7) → 5-(3-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione (144128-67-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 73 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:

1-[3-(trifluoromethyl)phenyl]but-1-en-3-one (84175-48-4,80992-92-3) → 5-(3-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione (144128-67-6)

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

Reference yield:

C14H9F3O4(2-)*2Na(1+) → 5-(3-Trifluoromethyl-phenyl)-cyclohexane-1,3-dione (144128-67-6)

Guidance literature:

With sulfuric acid; for 4.5h; Yield given; Heating;

DOI:10.1021/jm00097a001

upstream raw materials:

3-Trifluoromethylbenzaldehyde

1-[3-(trifluoromethyl)phenyl]but-1-en-3-one

Downstream raw materials:

7-chloro-3,4-dihydro-10-hydroxy-3-<3-(trifluoromethyl)phenyl>-1,9(2H, 10H)-acridinedione

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