Ethyl 3-(4-chlorophenyl)propanoate

Base Information

• Chemical Name: Ethyl 3-(4-chlorophenyl)propanoate
• CAS No.: 7116-36-1
• Molecular Formula: C11H13ClO2
• Molecular Weight: 212.676
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID30448436
• Nikkaji Number: J1.059.063I
• Mol file: 7116-36-1.mol

Synonyms:7116-36-1;Ethyl 3-(4-chlorophenyl)propanoate;3-(4-Chlorophenyl)propionic acid ethyl ester;3-(4-Chloro-phenyl)-propionic acid ethyl ester;4-Chloro-benzenepropanoic acid ethyl ester;Benzenepropanoic acid, 4-chloro-, ethyl ester;SCHEMBL95661;AMY4092;DTXSID30448436;YNEYMDBBOTWIAL-UHFFFAOYSA-N;Ethyl3-(4-chlorophenyl)propanoate;CS-M2499;Ethyl 3-(4'-chlorophenyl)propionate;MFCD07772956;AKOS009166966;4-Chlorobenzenepropanoic acid ethyl ester;CS-13258;Benzenepropanoic acid,4-chloro-,ethyl ester;FT-0736166;3-(4-chlorophenyl)Propanoic acid ethyl ester

Chemical Property of Ethyl 3-(4-chlorophenyl)propanoate

Chemical Property:

• Vapor Pressure: 0.004mmHg at 25°C
• Boiling Point: 278.01°C at 760 mmHg
• Flash Point: 129.084°C
• PSA: 26.30000
• Density: 1.136g/cm³
• LogP: 2.83570
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 212.0604073
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

3-(4-Chlorophenyl)propionicacidethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CCC1=CC=C(C=C1)Cl

Technology Process of Ethyl 3-(4-chlorophenyl)propanoate

There total 26 articles about Ethyl 3-(4-chlorophenyl)propanoate 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: 100.0%

3-(4-chlorophenyl)propanoic acid (2019-34-3) + Diethyl carbonate (105-58-8,76619-83-5) → ethyl 3-(4-chlorophenyl)propanoate (7116-36-1)

Guidance literature:

With Novozym 435; acylase I from Aspergillus melleus; amano lipase AK from pseudomonas fluorescens; lipase from wheat germ; papaine; In toluene; at 40 ℃; for 48h; Mechanism; Enzymatic reaction;

DOI:10.1016/j.molcatb.2014.02.020

Reference yield: 92.0%

1-Chloro-4-iodobenzene (637-87-6) + acrylaldehyde diethyl acetal (3054-95-3) → ethyl 3-(4-chlorophenyl)propanoate (7116-36-1)

Guidance literature:

With tributyl-amine; tetrabutyl-ammonium chloride; palladium diacetate; In N,N-dimethyl-formamide; at 90 ℃; for 2.5h;

DOI:10.1055/s-2003-39900

Reference yield: 87.0%

ethyl (E)-3-(4-chlorophenyl)prop-2-enoate (24393-52-0) → ethyl 3-(4-chlorophenyl)propanoate (7116-36-1)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethyl acetate; under 750.06 Torr;

DOI:10.1002/ejoc.200600454

upstream raw materials:

ethyl-p-chlorocinnamate

ethanol

3-(4-chlorophenyl)propanoic acid

ethyl (E)-3-(4-chlorophenyl)prop-2-enoate

Downstream raw materials:

C₁₁H₁₂ClN₃O₂

2-[2-(4-Chloro-phenyl)-ethyl]-4,5-dihydro-1H-imidazole

5-(4-chlorobenzyl)-2-methylthiopyrimid-4-one

5-(4-chloro-benzyl)-2-[2-(5-methyl-1⁽³⁾H-imidazol-4-ylmethylsulfanyl)-ethylamino]-1⁽³⁾H-pyrimidin-4-one

Refernces

• 1、 Herold, Sebastian,Bafaluy, Daniel,Mu?iz, Kilian. "Anodic benzylic C(sp3)-H amination: Unified access to pyrrolidines and piperidines". supporting information. p. 3191 - 3196. Retrieved 2018/07/29.
• 2、 Ashfeld, Brandon L.,Kosal, Andrew D.. "Titanocene-catalyzed conjugate reduction of αβ-unsaturated carbonyl derivatives". scheme or table. p. 44 - 47. Retrieved 2010/03/03.