1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione

Base Information

• Chemical Name: 1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione
• CAS No.: 129700-38-5
• Molecular Formula: C16H11F3O2
• Molecular Weight: 292.257
• DSSTox Substance ID: DTXSID40655831
• Nikkaji Number: J1.865.687F
• Wikidata: Q82570136

Synonyms:129700-38-5;1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione;1,3-Propanedione, 1-phenyl-3-[4-(trifluoromethyl)phenyl]-;SCHEMBL22130998;DTXSID40655831;KQACGQITPWZNMG-UHFFFAOYSA-N;1-Phenyl-3-[4-(trifluoromethyl)phenyl]-1,3-propanedione

Chemical Property of 1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 292.07111408
• Heavy Atom Count: 21
• Complexity: 376

Purity/Quality:

≥99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-1,3-dione

There total 13 articles about 1-Phenyl-3-[4-(trifluoromethyl)phenyl]propane-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: 94.0%

4-CF3C6H4CN (455-18-5) + α-bromoacetophenone (70-11-1) → 1-phenyl-3-(4-(trifluoromethyl)phenyl)propane-1,3-dione (129700-38-5)

Guidance literature:

4-CF₃C₆H₄CN; α-bromoacetophenone; With chloro-trimethyl-silane; zinc; In tetrahydrofuran; for 4h; Reflux; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water; at 100 ℃; for 0.5h; pH=2; Inert atmosphere;

DOI:10.1002/ejoc.201403402

Reference yield: 93.0%

2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone (383-53-9) + benzonitrile (100-47-0) → 1-phenyl-3-(4-(trifluoromethyl)phenyl)propane-1,3-dione (129700-38-5)

Guidance literature:

2-bromo-1-[4-(trifluoromethyl)phenyl]ethanone; benzonitrile; With chloro-trimethyl-silane; zinc; In tetrahydrofuran; for 3h; Reflux; Inert atmosphere;

With hydrogenchloride; In tetrahydrofuran; water; at 100 ℃; for 0.5h; pH=2; Inert atmosphere;

DOI:10.1002/ejoc.201403402

Reference yield: 81.0%

3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-yn-1-one (742699-28-1) → 1-phenyl-3-(4-(trifluoromethyl)phenyl)propane-1,3-dione (129700-38-5)

Guidance literature:

With perchloric acid; trimethyl orthoformate; In 1,2-dichloro-ethane; at 20 ℃; for 4h;

DOI:10.1021/acs.joc.1c01277

upstream raw materials:

4-trifluoromethyl-phenyl acetyl chloride

acetophenone

methyl 4-(trifluoromethyl)benzoate

C₁₈H₁₃F₃O₃

Downstream raw materials:

C₃₇H₂₃F₆N₅

C₃₇H₂₃F₆N₅

C₃₇H₂₃F₆N₅

C₂₁H₁₄F₃N₃

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