Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester

Base Information

• Chemical Name: Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester
• CAS No.: 76432-30-9
• Molecular Formula: C11H12O4S
• Molecular Weight: 240.28
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID00227250
• Nikkaji Number: J1.586.974G
• Wikidata: Q83106932
• ChEMBL ID: CHEMBL422023
• Mol file: 76432-30-9.mol

Synonyms:76432-30-9;Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester;CHEMBL422023;methylthiomethyl acetylsalicylate;DTXSID00227250;2-Acetoxy-benzoic acid methylsulfanylmethyl ester

Chemical Property of Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester

Chemical Property:

• Vapor Pressure: 6.12E-05mmHg at 25°C
• Refractive Index: 1.5220 (estimate)
• Boiling Point: 345.5°C at 760 mmHg
• Flash Point: 163.9°C
• PSA: 77.90000
• Density: 1.229g/cm³
• LogP: 2.08920
• Water Solubility.: 0.55g/L(21 oC)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 240.04563003
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OC1=CC=CC=C1C(=O)OCSC

Technology Process of Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester

There total 1 articles about Benzoic acid, 2-(acetyloxy)-, (methylthio)methyl ester 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:

chloro-methylsulfanyl-methane (2373-51-5) + aspirin (50-78-2,98201-60-6) → methylthiomethyl 2-acetoxybenzoate (76432-30-9)

Guidance literature:

With triethylamine; In acetonitrile; for 24h; Heating;

DOI:10.1002/jps.2600700708

Reference yield: 80.0%

methylthiomethyl 2-acetoxybenzoate (76432-30-9) → methylsulfinylmethyl 2-acetoxybenzoate (76432-33-2)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In chloroform; Ambient temperature;

DOI:10.1002/jps.2600700708

Reference yield:

methylthiomethyl 2-acetoxybenzoate (76432-30-9) → methylthiomethyl 2-hydroxybenzoate (76432-29-6) + salicylic acid (69-72-7,25496-36-0,8052-31-1) + aspirin (50-78-2,98201-60-6)

Guidance literature:

With Carbonate buffer; In acetonitrile; at 50.8 ℃; Rate constant; Thermodynamic data; Kinetics; hydrolysis, pH and solvent dependence, ΔH<*>, ΔS<*>;

DOI:10.1002/jps.2600700709

upstream raw materials:

chloro-methylsulfanyl-methane

aspirin

Downstream raw materials:

methylthiomethyl 2-hydroxybenzoate

methylsulfinylmethyl 2-acetoxybenzoate

salicylic acid

aspirin

Refernces