Ethyl 2-(3-(trifluoromethyl)phenyl)acetate

Base Information

• Chemical Name: Ethyl 2-(3-(trifluoromethyl)phenyl)acetate
• CAS No.: 331-33-9
• Molecular Formula: C11H11 F3 O2
• Molecular Weight: 232.202
• Hs Code.: 2916399090
• European Community (EC) Number: 672-539-5
• DSSTox Substance ID: DTXSID80381021
• Nikkaji Number: J1.832.932H
• Wikidata: Q82171590
• Mol file: 331-33-9.mol

Synonyms:331-33-9;ethyl 2-(3-(trifluoromethyl)phenyl)acetate;ethyl 3-(trifluoromethyl)phenylacetate;ethyl 2-[3-(trifluoromethyl)phenyl]acetate;ethyl 3-(trifluoromethyl)phenyl acetate;Ethyl 3-trifluoromethylphenylacetate;ethyl 3-(trifluomethyl)phenyl acetate;ethyl [3-(trifluoromethyl)phenyl]acetate;MFCD03094388;Benzeneacetic acid, 3-(trifluoromethyl)-, ethyl ester;SCHEMBL701131;DTXSID80381021;ethyl 3-trifluoromethyl phenylacetate;AKOS008948042;ethyl-3-(trifluoromethyl)phenylacetate;PS-6773;ethyl-3-(trifluoromethyl)phenyl acetate;CS-0151604;A50716;3-(Trifluoromethyl)benzeneacetic acid ethyl ester;A821633

Chemical Property of Ethyl 2-(3-(trifluoromethyl)phenyl)acetate

Chemical Property:

• Vapor Pressure: 0.0636mmHg at 25°C
• Refractive Index: 1.451
• Boiling Point: 231.1°Cat760mmHg
• Flash Point: 66.9°C
• PSA: 26.30000
• Density: 1.207g/cm³
• LogP: 2.81100
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 232.07111408
• Heavy Atom Count: 16
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

Ethyl3-(trifluoromethyl)phenylacetate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC(=CC=C1)C(F)(F)F

Technology Process of Ethyl 2-(3-(trifluoromethyl)phenyl)acetate

There total 6 articles about Ethyl 2-(3-(trifluoromethyl)phenyl)acetate 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: 93.0%

ethanol (64-17-5) + 3-(trifluoromethyl)phenylacetic acid (351-35-9) → ethyl 3-trifluoromethylphenylacetate (331-33-9)

Guidance literature:

With sulfuric acid; Reflux;

Reference yield: 63.0%

3-bromo-1-trifluoromethylbenzene (401-78-5) + diethyl malonate (105-53-3) → ethyl 3-trifluoromethylphenylacetate (331-33-9)

Guidance literature:

With C₁₉H₂₃N₃O₂; copper(l) chloride; sodium t-butanolate; In ethanol; at 80 ℃; for 24h; Inert atmosphere; Schlenk technique;

DOI:10.1021/acs.orglett.1c03688

Reference yield: 32.8%

ethyl α-bromo-(3-trifluoromethylphenyl)acetate (41023-25-0) → ethyl 3-trifluoromethylphenylacetate (331-33-9) + meso-diethyl 2,3-bis(3-trifluoromethylphenyl)succinate + DL-diethyl 2,3-bis(3-trifluoromethylphenyl)succinate

Guidance literature:

With tetraethylammonium perchlorate; In N,N-dimethyl-formamide; Ambient temperature; electrolysis, reticulated vitreous carbon cathode;

upstream raw materials:

ethyl α-bromo-(3-trifluoromethylphenyl)acetate

ethanol

3-(trifluoromethyl)phenylacetic acid

N-cyclohexylisopropylamine

Downstream raw materials:

2-(3-trifluoromethyl-phenyl)-malonic acid diethyl ester

6-(4-pyridyl)-3-methyl-2-methylthio-5-(3-(trifluoromethyl)phenyl)-(3H)-pyrimidin-4-one

ethyl 1-benzyl-4-(3-(trifluoromethyl)phenyl)piperidine-4-carboxylate

tert-butyl 2-(hydroxy(1-(3-(trifluoromethyl)phenyl)cyclobutyl)methyl)-pyridin-3-ylcarbamate

Refernces

• 1、 Green, Sebastian P.,Wheelhouse, Katherine M.,Payne, Andrew D.,Hallett, Jason P.,Miller, Philip W.,Bull, James A.. "Thermal Stability and Explosive Hazard Assessment of Diazo Compounds and Diazo Transfer Reagents". supporting information. p. 67 - 84. Retrieved 2020/01/31.
• 2、 -. "NOVEL TRPV3 MODULATORS". Paragraph 1810; 1811. . Retrieved 2013/06/04.