4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

Base Information

• Chemical Name: 4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-1,3-dione
• CAS No.: 15191-68-1
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 2914700090
• European Community (EC) Number: 675-381-5
• DSSTox Substance ID: DTXSID30164902
• Nikkaji Number: J812.081A
• Wikidata: Q27465865
• Mol file: 15191-68-1.mol

Synonyms:15191-68-1;4,4,4-trifluoro-1-(4-methoxyphenyl)butane-1,3-dione;4,4,4-Trifluoro-1-(4-methoxyphenyl)-1,3-butanedione;2,4-Butanedione, 1,1,1-trifluoro-4-(4-methoxyphenyl)-;1-(4-methoxyphenyl)-4,4,4-trifluorobutane-1,3-dione;4,4,4-Trifluoro-1-(4-methoxyphenyl)butan-1,3-dione;(4-Methoxybenzoyl)-1,1,1-trifluoroacetone;SCHEMBL709889;p-methoxybenzoyltrifluoroacetone;1,3-Butanedione,4,4,4-trifluoro-1-(4-methoxyphenyl)-;1,3-Butanedione, 4,4,4-trifluoro-1-(4-methoxyphenyl)-;DTXSID30164902;MFCD03238723;STK298670;AKOS000210596;CS-0063893;FT-0616965;T3283;EN300-22301;C77920;2T-0839;A809239;SR-01000245139;SR-01000245139-1;W-205723;Q27465865;Z147642172;1-(4-methoxy-phenyl)-4,4,4-trifluoro-butane-1,3-dione

Chemical Property of 4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

Chemical Property:

• Vapor Pressure: 0.000655mmHg at 25°C
• Melting Point: 57 °C
• Refractive Index: 1.462
• Boiling Point: 309 °C at 760 mmHg
• Flash Point: 136.2 °C
• PSA: 43.37000
• Density: 1.285 g/cm³
• LogP: 2.39940
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: soluble in Methanol
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 246.05037863
• Heavy Atom Count: 17
• Complexity: 291

Purity/Quality:

97% ^*data from raw suppliers

4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F

Technology Process of 4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-1,3-dione

There total 5 articles about 4,4,4-Trifluoro-1-(4-methoxyphenyl)butane-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: 92.0%

ethyl trifluoroacetate, (383-63-1) + 1-(4-methoxyphenyl)ethanone (100-06-1) → 4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione (15191-68-1)

Guidance literature:

With sodium; In methanol; for 24h; Reflux;

Reference yield: 70.0%

(E)-1,1,1-Trifluoro-4-methoxy-4-(4-methoxy-phenyl)-but-3-en-2-one → 4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione (15191-68-1)

Guidance literature:

With sulfuric acid; In water; at 50 ℃; for 16h;

DOI:10.1002/ejoc.201201111

Reference yield: 56.0%

1-(4-methoxyphenyl)ethanone (100-06-1) → 4,4,4-trifluoro-1-(4-methoxyphenyl)-1,3-butanedione (15191-68-1)

Guidance literature:

upstream raw materials:

ethyl trifluoroacetate,

1-(4-methoxyphenyl)ethanone

2,2,2-trifluoroethyl trifluoroacetate

Downstream raw materials:

4-[5-(4-methoxyphenyl)-3-trifluoromethyl-1H-pyrazol-1-yl]benzenesulfonamide