Methyl 4-(trifluoromethyl)benzoylacetate

Base Information

• Chemical Name: Methyl 4-(trifluoromethyl)benzoylacetate
• CAS No.: 212755-76-5
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 29183000
• European Community (EC) Number: 671-233-9
• DSSTox Substance ID: DTXSID80352872
• Wikidata: Q72492003
• Mol file: 212755-76-5.mol

Synonyms:212755-76-5;methyl 4-(trifluoromethyl)benzoylacetate;Methyl 4-trifluoromethylbenzoylacetate;methyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate;Methyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate;MFCD00216521;METHYL 3-(4-(TRIFLUOROMETHYL)PHENYL)-3-OXOPROPANOATE;SCHEMBL830420;Methyl3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate;DTXSID80352872;3-oxo-3-(4-trifluoromethylphenyl)propionic acid methyl ester;AKOS015852817;AM84192;PS-7521;methyl 4-(trifluoromethyl)benzoyl acetate;SY019270;CS-0187493;FT-0659377;M2966;4-(Trifluoromethyl)benzoylacetic Acid Methyl Ester;Methyl 3-oxo-3-(4-trifluoromethylphenyl)propanoate;Methyl 3-Oxo-3-[4-(trifluoromethyl)phenyl]propionoate;3-Oxo-3-[4-(trifluoromethyl)phenyl]propionic Acid Methyl Ester

Chemical Property of Methyl 4-(trifluoromethyl)benzoylacetate

Chemical Property:

• Appearance/Colour: yellow crystalline powder
• Vapor Pressure: 0.00638mmHg at 25°C
• Melting Point: 58-61 °C
• Refractive Index: 1.459
• Boiling Point: 271.6 °C at 760 mmHg
• PKA: 9.06±0.25(Predicted)
• Flash Point: 114.5 °C
• PSA: 43.37000
• Density: 1.289g/cm³
• LogP: 2.45120
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

98%,99%, ^*data from raw suppliers

Methyl 4-(Trifluoromethyl)benzoylacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)C1=CC=C(C=C1)C(F)(F)F
• Uses: Methyl 4-trifluoromethylbenzoylacetate

Technology Process of Methyl 4-(trifluoromethyl)benzoylacetate

There total 3 articles about Methyl 4-(trifluoromethyl)benzoylacetate 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: 96.0%

1-(4-trifluoromethylphenyl)ethanone (709-63-7) + carbonic acid dimethyl ester (616-38-6) → methyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate (212755-76-5)

Guidance literature:

With sodium hydride; at 25 ℃; for 0.0833333h;

Reference yield:

acetic acid methyl ester (79-20-9) + methyl 4-(trifluoromethyl)benzoate (2967-66-0) → methyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate (212755-76-5)

Guidance literature:

methyl 4-(trifluoromethyl)benzoate; With sodium hydride; In tetrahydrofuran; for 0.5h; Inert atmosphere;

acetic acid methyl ester; With water; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

Reference yield:

→ methyl 3-oxo-3-(4-(trifluoromethyl)phenyl)propanoate (212755-76-5)

Guidance literature:

upstream raw materials:

1-(4-trifluoromethylphenyl)ethanone

carbonic acid dimethyl ester

acetic acid methyl ester

methyl 4-(trifluoromethyl)benzoate

Downstream raw materials:

(R,Z)-methyl 3-(1-phenylethylamino)-3-(4-(trifluoromethyl)phenyl)acrylate

(Z)-methyl 3-(benzylamino)-3-(4-(trifluoromethyl)phenyl)acrylate

C₁₈H₁₈F₃NO₂

(R)-methyl 3-amino-3-(4-(trifluoromethyl)phenyl)propanoate

Refernces

• 1、 Liu, Hao-Nan,Cao, Hao-Qiang,Cheung, Chi Wai,Ma, Jun-An. "Cu-Mediated Expeditious Annulation of Alkyl 3-Aminoacrylates with Aryldiazonium Salts: Access to Alkyl N2-Aryl 1,2,3-Triazole-carboxylates for Druglike Molecular Synthesis". supporting information. p. 1396 - 1401. Retrieved 2020/02/22.
• 2、 Granados, Albert,Olmo, Anna Del,Peccati, Francesca,Billard, Thierry,Sodupe, Mariona,Vallribera, Adelina. "Fluorous l -Carbidopa Precursors: Highly Enantioselective Synthesis and Computational Prediction of Bioactivity". . p. 303 - 313. Retrieved 2018/02/19.