Ethyl 8-oxo-8-(4-trifluoromethylphenyl)octanoate

Base Information

• Chemical Name: Ethyl 8-oxo-8-(4-trifluoromethylphenyl)octanoate
• CAS No.: 362669-42-9
• Molecular Formula: C17H21F3O3
• Molecular Weight: 330.34
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID20448586
• Wikidata: Q82267647
• Mol file: 362669-42-9.mol

Synonyms:ETHYL 8-OXO-8-(4-TRIFLUOROMETHYLPHENYL)OCTANOATE;362669-42-9;Ethyl 8-oxo-8-[4-(trifluoromethyl)phenyl]octanoate;MFCD02261353;SCHEMBL3383105;DTXSID20448586;YONPICYULMSXTP-UHFFFAOYSA-N;AKOS016022936;ETHYL8-OXO-8-(4-TRIFLUOROMETHYLPHENYL)OCTANOATE

Chemical Property of Ethyl 8-oxo-8-(4-trifluoromethylphenyl)octanoate

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 390.538°C at 760 mmHg
• Flash Point: 183.441°C
• PSA: 43.37000
• Density: 1.139g/cm³
• LogP: 4.79180
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 330.14427901
• Heavy Atom Count: 23
• Complexity: 372

Purity/Quality:

97% ^*data from raw suppliers

Ethyl8-oxo-8-(4-trifluoromethylphenyl)octanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 8-oxo-8-(4-trifluoromethylphenyl)octanoate

There total 3 articles about Ethyl 8-oxo-8-(4-trifluoromethylphenyl)octanoate 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: 67.0%

4-trifluoromethyl-phenyl acetyl chloride (329-15-7) + ethyl 8-oxo-8-phenyloctanoate (103187-95-7) → ethyl 7-(4-(trifluoromethyl)benzoyl)heptanoate (362669-42-9)

Guidance literature:

Reference yield:

ethyl 7-iodoheptanoate (51100-70-0) + 4-trifluoromethyl-phenyl acetyl chloride (329-15-7) → ethyl 7-(4-(trifluoromethyl)benzoyl)heptanoate (362669-42-9)

Guidance literature:

ethyl 7-iodoheptanoate; With chloro-trimethyl-silane; zinc; 1,1-dibromomethane; In tetrahydrofuran; at 20 - 60 ℃; for 16h;

With lithium chloride; In tetrahydrofuran; at 0 ℃; for 0.166667h;

4-trifluoromethyl-phenyl acetyl chloride; In tetrahydrofuran; at 0 ℃; for 3h; Further stages.;

DOI:10.1021/jm020154k

Reference yield:

ethyl 7-bromoheptanoate (29823-18-5) → ethyl 7-(4-(trifluoromethyl)benzoyl)heptanoate (362669-42-9)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 83 percent / NaI / acetone / Heating

2.1: Zn; (CH₂)Br₂; TMSCl / tetrahydrofuran / 16 h / 20 - 60 °C

2.2: CuCN; LiCl / tetrahydrofuran / 0.17 h / 0 °C

2.3: tetrahydrofuran / 3 h / 0 °C

With chloro-trimethyl-silane; sodium iodide; zinc; 1,1-dibromomethane; In tetrahydrofuran; acetone;

DOI:10.1021/jm020154k

upstream raw materials:

ethyl 7-iodoheptanoate

4-trifluoromethyl-phenyl acetyl chloride

ethyl 7-bromoheptanoate

ethyl 8-oxo-8-phenyloctanoate

Downstream raw materials:

7-(4-Trifluoromethylbenzoyl)heptanoic acid

Refernces

• 1、 -. "Inhibitors of histone deacetylase". . . Retrieved 2008/06/13.