Ethyl 5-(4-chlorophenyl)-5-oxovalerate

Base Information

• Chemical Name: Ethyl 5-(4-chlorophenyl)-5-oxovalerate
• CAS No.: 54029-03-7
• Molecular Formula: C13H15ClO3
• Molecular Weight: 254.713
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID30588705
• Wikidata: Q82481556
• Mol file: 54029-03-7.mol

Synonyms:54029-03-7;Ethyl 5-(4-chlorophenyl)-5-oxovalerate;ETHYL 5-(4-CHLOROPHENYL)-5-OXOPENTANOATE;5-(4-Chloro-phenyl)-5-oxo-pentanoic acid ethyl ester;MFCD01320184;SCHEMBL2743413;DTXSID30588705;Ethyl 4-(p-chlorobenzoyl)butyrate;AKOS016023111;AB08990;Ethyl5-(4-chlorophenyl)-5-oxovalerate;DB-071779;CS-0361578

Chemical Property of Ethyl 5-(4-chlorophenyl)-5-oxovalerate

Chemical Property:

• Vapor Pressure: 1.05E-05mmHg at 25°C
• Boiling Point: 371.2°C at 760 mmHg
• Flash Point: 147.9°C
• PSA: 43.37000
• Density: 1.163g/cm³
• LogP: 3.25610
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 254.0709720
• Heavy Atom Count: 17
• Complexity: 257

Purity/Quality:

98%Min ^*data from raw suppliers

Ethyl5-(4-chlorophenyl)-5-oxovalerate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCCC(=O)C1=CC=C(C=C1)Cl

Technology Process of Ethyl 5-(4-chlorophenyl)-5-oxovalerate

There total 5 articles about Ethyl 5-(4-chlorophenyl)-5-oxovalerate 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: 62.0%

bromochlorobenzene (106-39-8) + iron pentacarbonyl (13463-40-6,37220-42-1) + Ethyl 4-bromobutyrate (2969-81-5) → ethyl 5-(4-chlorophenyl)-5-oxopentanoate (54029-03-7)

Guidance literature:

With (1,2-dimethoxyethane)dichloronickel(II); 4,4'-di-tert-butyl-2,2'-bipyridine; sodium iodide; zinc; In N,N-dimethyl acetamide; at 60 ℃; for 17h; Inert atmosphere;

DOI:10.1021/om5004682

Reference yield:

glutaric anhydride, (108-55-4) → ethyl 5-(4-chlorophenyl)-5-oxopentanoate (54029-03-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / 1 h / 0 °C / Reflux

2: sulfuric acid / 7 h / Reflux

With aluminum (III) chloride; sulfuric acid;

DOI:10.1002/anie.201303011

Reference yield:

chlorobenzene (108-90-7) → ethyl 5-(4-chlorophenyl)-5-oxopentanoate (54029-03-7)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum (III) chloride / 1 h / 0 °C / Reflux

2: sulfuric acid / 7 h / Reflux

With aluminum (III) chloride; sulfuric acid;

DOI:10.1002/anie.201303011

upstream raw materials:

glutaric anhydride,

chlorobenzene

ethanol

4-(4-chlorobenzoyl)butanoic acid

Downstream raw materials:

ethyl 3-[2-amino-4-(4-chlorophenyl)-1,3-thiazol-5-yl]propionate

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