Ethyl 4-mercaptobenzoate

Base Information

• Chemical Name: Ethyl 4-mercaptobenzoate
• CAS No.: 28276-32-6
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• European Community (EC) Number: 829-943-3
• DSSTox Substance ID: DTXSID30445667
• Nikkaji Number: J344.385J
• Wikidata: Q82264175
• Mol file: 28276-32-6.mol

Synonyms:ethyl 4-mercaptobenzoate;28276-32-6;Ethyl 4-sulfanylbenzoate;4-MERCAPTOBENZOIC ACID ETHYL ESTER;ethyl-4-mercaptobenzoate;SCHEMBL1790807;DTXSID30445667;NBBWLOJCZSYDAD-UHFFFAOYSA-N;p-mercaptobenzoic acid ethyl ester;4-Mercaptobenzoic acid O-ethyl ester;4-MERCAPTOBENZOICACIDETHYLESTER;EN300-673732

Chemical Property of Ethyl 4-mercaptobenzoate

Chemical Property:

• PSA: 65.10000
• LogP: 2.15200
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

Ethyl4-mercaptobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Ethyl 4-mercaptobenzoate

There total 6 articles about Ethyl 4-mercaptobenzoate 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: 85.0%

4-iodobenzoic acid ethyl ester (51934-41-9) → ethyl p-mercaptobenzoate (28276-32-6)

Guidance literature:

With copper(ll) sulfate pentahydrate; caesium carbonate; ethane-1,2-dithiol; In dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 85.0%

→ ethyl p-mercaptobenzoate (28276-32-6)

Guidance literature:

With copper(ll) sulfate pentahydrate; caesium carbonate; ethane-1,2-dithiol; In dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

Reference yield: 82.0%

ethanol (64-17-5) + 4-mercaptobenzoic acid (1074-36-8) → ethyl p-mercaptobenzoate (28276-32-6)

Guidance literature:

With sulfuric acid; In cyclohexane; at 80 ℃;

DOI:10.1021/acs.langmuir.1c02347

upstream raw materials:

ethanol

4-mercaptobenzoic acid

diethyl 4,4'-dithiobis

4-ethoxycarbonylbenzenesulfonyl chloride

Downstream raw materials:

4,4'-trisulfanediyl-di-benzoic acid diethyl ester

diethyl 4,4'-dithiobis

4-(3-oxo-butane-2-sulfonyl)-benzoic acid ethyl ester

C₂₉H₄₁NO₄S