Methyl 3-mercaptobenzoate

Base Information

• Chemical Name: Methyl 3-mercaptobenzoate
• CAS No.: 72886-42-1
• Molecular Formula: C8H8 O2 S
• Molecular Weight: 168.216
• Hs Code.: 2930909090
• European Community (EC) Number: 871-361-7
• DSSTox Substance ID: DTXSID80402386
• Wikidata: Q82205789
• Mol file: 72886-42-1.mol

Synonyms:METHYL 3-MERCAPTOBENZOATE;72886-42-1;Methyl 3-sulfanylbenzoate;3-Mercapto-benzoic Acid Methyl Ester;MFCD02094279;3-Mercaptobenzoic acid methyl ester;Benzoic acid, 3-mercapto-, methyl ester;SCHEMBL190224;DTXSID80402386;SRGOMBXXNIVIPR-UHFFFAOYSA-N;Methyl 3-Mercaptobenzoate, ~85%;CS-M0304;AKOS006276284;Methyl 3-Mercaptobenzoate, ~85per cent;BS-41681;SY124895;FT-0671952;EN300-139999;W12829

Chemical Property of Methyl 3-mercaptobenzoate

Chemical Property:

• Vapor Pressure: 0.00866mmHg at 25°C
• Refractive Index: 1.574
• Boiling Point: 65-75°C/0.5 mm
• PKA: 5.89±0.10(Predicted)
• Flash Point: 167.5°C
• PSA: 65.10000
• Density: 1.202g/cm³
• LogP: 1.76190
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slig
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.02450067
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

98%,99%, ^*data from raw suppliers

Methyl3-Mercaptobenzoate,~85% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC(=CC=C1)S
• Uses: Methyl 3-Mercaptobenzoate, ~85% (cas# 72886-42-1) is a compound useful in organic synthesis.

Technology Process of Methyl 3-mercaptobenzoate

There total 7 articles about Methyl 3-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: 100.0%

methanol (67-56-1) + 3-mercapto benzoic acid (4869-59-4) → methyl 3-sulfanylbenzoate (72886-42-1)

Guidance literature:

With hydrogenchloride; for 4h; Heating;

DOI:10.1021/jm000017s

Reference yield:

C13H19N2O2S(1+)*I(1-) → methyl 3-sulfanylbenzoate (72886-42-1) + tetramethylurea (632-22-4)

Guidance literature:

With sodium hydroxide; In water; at 20 ℃;

Reference yield:

→ quinoline (91-22-5) + methyl 3-sulfanylbenzoate (72886-42-1)

Guidance literature:

upstream raw materials:

methanol

3-mercapto benzoic acid

meta-aminobenzoic acid

3-Carboxybenzenesulfonyl chloride

Downstream raw materials:

3-(n-Butylthio)benzoic acid

3-(isopropylthio)benzoic acid

3-mercapto-benzoic acid hydrazide

3-((Z)-3-Oxo-propenylsulfanyl)-benzoic acid methyl ester

Refernces

• 1、 Ghosh, Koushik,Ramesh, E.,Rit, Raja K.,Sahoo, Akhila K.. "Ruthenium-Catalyzed Hydroarylation and One-Pot Twofold Unsymmetrical C?H Functionalization of Arenes". supporting information. p. 7821 - 7825. Retrieved 2016/07/07.
• 2、 -. "NOVEL ACRIDINE DERIVATIVES". Page/Page column 56. . Retrieved 2012/04/17.