Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate

Base Information

• Chemical Name: Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate
• CAS No.: 89818-38-2
• Molecular Formula: C13H15ClO4S
• Molecular Weight: 302.779
• DSSTox Substance ID: DTXSID70531038
• Wikidata: Q82402587

Synonyms:89818-38-2;DTXSID70531038;Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate

Chemical Property of Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 302.0379578
• Heavy Atom Count: 19
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CC(=O)CSC1=CC(=C(C=C1)OC)Cl

Technology Process of Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate

There total 3 articles about Ethyl 4-[(3-chloro-4-methoxyphenyl)sulfanyl]-3-oxobutanoate 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%

ethyl (2-chloroaceto)acetate (638-07-3) + 3-chloro-4-methoxybenzenethiol (89818-37-1) → ethyl 4-(3'-chloro-4'-methoxyphenylthio)acetoacetate (89818-38-2)

Guidance literature:

In pyridine; diethyl ether; for 2h; Heating;

DOI:10.1002/jhet.5570200651

Reference yield:

2-Chloroanisole (766-51-8) → ethyl 4-(3'-chloro-4'-methoxyphenylthio)acetoacetate (89818-38-2)

Guidance literature:

Multi-step reaction with 3 steps

1: 97 percent / acetic acid; acetic anhydride / 4 h / Ambient temperature

2: 96 percent / lithium aluminum hydride / diethyl ether / 2 h / Heating

3: 100 percent / diethyl ether; pyridine / 2 h / Heating

With lithium aluminium tetrahydride; In pyridine; diethyl ether; acetic anhydride; acetic acid;

DOI:10.1002/jhet.5570200651

Reference yield:

3-chloro-4-methoxyphenylisothiocyanate (89818-36-0) → ethyl 4-(3'-chloro-4'-methoxyphenylthio)acetoacetate (89818-38-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 96 percent / lithium aluminum hydride / diethyl ether / 2 h / Heating

2: 100 percent / diethyl ether; pyridine / 2 h / Heating

With lithium aluminium tetrahydride; In pyridine; diethyl ether;

DOI:10.1002/jhet.5570200651

upstream raw materials:

ethyl (2-chloroaceto)acetate

3-chloro-4-methoxybenzenethiol

2-Chloroanisole

3-chloro-4-methoxyphenylisothiocyanate

Downstream raw materials:

5-methoxy-6-chloro-3-methylbenzothiophene

5-methoxy-6-chloro-3-benzothienylacetic acid

p-(4-chloro-5-methoxy-3-benzothienylacetyl)toluene

5-methoxy-6-chloro-3-β-acetamidoethylbenzothiophene

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