Methyl 2-trifluoromethylbenzoylacetate

Base Information

• Chemical Name: Methyl 2-trifluoromethylbenzoylacetate
• CAS No.: 212755-77-6
• Molecular Formula: C11H9F3O3
• Molecular Weight: 246.186
• Hs Code.: 29183000
• European Community (EC) Number: 671-236-5
• DSSTox Substance ID: DTXSID60352870
• Wikidata: Q82130271
• Mol file: 212755-77-6.mol

Synonyms:212755-77-6;Methyl 2-trifluoromethylbenzoylacetate;methyl 3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate;methyl 2-(trifluoromethyl)benzoylacetate;Methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate;MFCD00216523;methyl 2-(trifluoromethyl)benzoyl acetate;SCHEMBL3549199;DTXSID60352870;methyl 2-trifluoromethylbenzoylaceate;AC5562;AKOS015890189;methyl 2-trifluoromethylbenzenoylacetate;SY074142;Methyl 2-(2-trifluoromethylbenzoyl)acetate;METHYL2-TRIFLUOROMETHYLBENZOYLACETATE;CS-0316344;FT-0628397;A815237;methyl 2-trifluoromethylbenzoylacetate, AldrichCPR;3-oxo-3-(2-trifluoromethyl-phenyl)-propionic acid methyl ester;3-oxo-3-(2-trifluoromethylphenyl)propionic acid methyl ester;beta-oxo-2-(trifluoromethyl)-benzenepropanoic acid methyl ester

Chemical Property of Methyl 2-trifluoromethylbenzoylacetate

Chemical Property:

• Appearance/Colour: White to light yellow crystal powder
• Melting Point: 98-10°C
• Refractive Index: 1.481-1.484
• Boiling Point: 271.6 °C at 760 mmHg
• PKA: 9.53±0.46(Predicted)
• Flash Point: 114.5 °C
• PSA: 43.37000
• Density: 1.289 g/cm³
• LogP: 2.45120
• 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: 299

Purity/Quality:

98%min ^*data from raw suppliers

Methyl2-(2-Trifluoromethylbenzoyl)acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25-25-24

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CC(=O)C1=CC=CC=C1C(F)(F)F

Technology Process of Methyl 2-trifluoromethylbenzoylacetate

There total 1 articles about Methyl 2-trifluoromethylbenzoylacetate 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:

→ methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate (212755-77-6)

Guidance literature:

Reference yield: 67.0%

diphenyl acetylene (501-65-5) + methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate (212755-77-6) → C25H17F3O3

Guidance literature:

With copper diacetate; palladium diacetate; In dimethyl sulfoxide; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1002/chem.201302740

Reference yield: 53.0%

1-iodo-butane (542-69-8) + methyl 3-oxo-3-(2-(trifluoromethyl)phenyl)propanoate (212755-77-6) → methyl 2-(2-(trifluoromethyl)benzoyl)hexanoate

Guidance literature:

With sodium hydride; In tetrahydrofuran; mineral oil; for 24h; Glovebox; Inert atmosphere; Reflux;

DOI:10.1021/acs.orglett.0c01745

Downstream raw materials:

3-Amino-4-(α,α,α-Trifluor-o-tolyl)furazan

Refernces