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

Base Information

• Chemical Name: 4,4,4-Trifluoro-1-(3-methoxyphenyl)butane-1,3-dione
• CAS No.: 57965-21-6
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 2914700090
• European Community (EC) Number: 675-364-2
• DSSTox Substance ID: DTXSID40391641
• Mol file: 57965-21-6.mol

Synonyms:4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione;57965-21-6;4,4,4-Trifluoro-1-(3-methoxy-phenyl)-butane-1,3-dione;4,4,4-trifluoro-1-(3-methoxyphenyl)-1,3-butanedione;MFCD03419769;SCHEMBL6483504;DTXSID40391641;DIZYLXQPKFYSGQ-UHFFFAOYSA-N;BBL008597;STK313355;AKOS000210945;CS-W001600;SB22991;s10965;SY028576;FT-0679028;2T-0838;A917289;SR-01000306862;J-513960;SR-01000306862-1;4,4,4-trifluoro-1-(3-methoxyphenyl)butan-1,3-dione

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

Chemical Property:

• Melting Point: 32-34 °C(Solv: dichloromethane (75-09-2))
• Boiling Point: 283.8±35.0 °C(Predicted)
• PKA: 5.50±0.23(Predicted)
• PSA: 43.37000
• Density: 1.285±0.06 g/cm3(Predicted)
• LogP: 2.39940
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 246.05037863
• Heavy Atom Count: 17
• Complexity: 299

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 1 articles about 4,4,4-Trifluoro-1-(3-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: 86.0%

ethyl trifluoroacetate, (383-63-1) + 1-(3-Methoxyphenyl)ethanone (586-37-8) → 4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione (57965-21-6)

Guidance literature:

1-(3-Methoxyphenyl)ethanone; With sodium hydride; In tetrahydrofuran; at -5 - 0 ℃; for 0.5h; Inert atmosphere;

ethyl trifluoroacetate,; In tetrahydrofuran; at 20 ℃; for 6h;

Reference yield: 99.0%

4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione (57965-21-6) + acetylenedicarboxylic acid diethyl ester (762-21-0) → diethyl 4-(3-methoxybenzoyl)-3-(trifluoromethyl)cyclobut-2-ene-1,2-dicarboxylate

Guidance literature:

With Bis(p-nitrophenyl) phosphate; phenylsilane; C₂₈H₂₁P*C₁₉H₂₂NO₄PS; In toluene; at 40 ℃; for 40h; enantioselective reaction; Inert atmosphere;

DOI:10.1021/jacs.9b02539

Reference yield: 92.0%

[bis(acetoxy)iodo]benzene (3240-34-4) + 4,4,4-trifluoro-1-(3-methoxyphenyl)butane-1,3-dione (57965-21-6) → α-acetoxy-3-methoxyacetophenone (108379-93-7)

Guidance literature:

With 2,2'-biimidazole; copper(II) acetate monohydrate; potassium carbonate; In dimethyl sulfoxide; at 45 ℃; for 1.5h;

DOI:10.1002/cjoc.201090069

upstream raw materials:

ethyl trifluoroacetate,

1-(3-Methoxyphenyl)ethanone

Downstream raw materials:

5-(3-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole

α-acetoxy-3-methoxyacetophenone

4-(5-(3-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid

methyl 4-(5-(3-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate

Refernces

• 1、 -. "Targeting DNA with anti-tumor activity of the naphthalene imide structure biodegradable derivatives, pharmaceutical composition and its preparation method and application". Paragraph 0167. . Retrieved 2017/07/14.
• 2、 Hauck, Stefanie,Hiesinger, Kerstin,Khageh Hosseini, Sabrina,Achenbach, Janosch,Biondi, Ricardo M.,Proschak, Ewgenij,Z?rnig, Martin,Odadzic, Dalibor. "Pyrazolo[1,5a]pyrimidines as a new class of FUSE binding protein 1 (FUBP1) inhibitors". . p. 5717 - 5729. Retrieved 2016/11/09.