Methyl 4-(methylthio)benzoate

Base Information

• Chemical Name: Methyl 4-(methylthio)benzoate
• CAS No.: 3795-79-7
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• Hs Code.: 2930909090
• European Community (EC) Number: 809-107-4
• DSSTox Substance ID: DTXSID60191387
• Nikkaji Number: J380.966H
• Wikidata: Q83063906
• Mol file: 3795-79-7.mol

Synonyms:4-MMTB;methyl 4-(methylthio)benzoate

Chemical Property of Methyl 4-(methylthio)benzoate

Chemical Property:

• Appearance/Colour: White Solid
• Vapor Pressure: 0.0041mmHg at 25°C
• Melting Point: 79-81 °C
• Refractive Index: 1.558
• Boiling Point: 279.1 °C at 760 mmHg
• Flash Point: 128.8 °C
• PSA: 51.60000
• Density: 1.16 g/cm³
• LogP: 2.19510
• Storage Temp.: -20°C Freezer
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

97% ^*data from raw suppliers

Methyl 4-(methylthio)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)SC
• Uses: methyl 4-methylsulfanylbenzoate canbe used as a useful synthetic intermediate.

Technology Process of Methyl 4-(methylthio)benzoate

There total 35 articles about Methyl 4-(methylthio)benzoate 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: 97.0%

methyl 4-(methylsulfinyl)benzoate (114129-35-0) → methyl 4-(methylthio)benzoate (3795-79-7)

Guidance literature:

With hydrogen; In 1,4-dioxane; at 100 ℃; for 2h; under 760.051 Torr; chemoselective reaction;

DOI:10.1002/anie.201403425

Reference yield: 97.0%

4-(methylthio)benzoic acid (13205-48-6,562836-64-0) + carbonic acid dimethyl ester (616-38-6) → methyl 4-(methylthio)benzoate (3795-79-7)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 90 ℃; for 16h; Inert atmosphere; Green chemistry;

DOI:10.1021/jo401941v

Reference yield: 97.0%

methyl thiotosylate (4973-66-4) + 4-methoxycarbonylphenylboronic acid (99768-12-4) → methyl 4-(methylthio)benzoate (3795-79-7)

Guidance literature:

With sodium hydrogencarbonate; copper(II) sulfate; In methanol; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c5cc07463k

upstream raw materials:

methanol

4-(methylthio)benzoic acid

diazomethane

4,4'-Dithiobisbenzoic acid

Downstream raw materials:

2-(4'-methylthiophenyl)propan-2-ol

4-methylsulfanyl-benzoic acid hydrazide

methyl 4-(methanesulfonyl)benzoate

C₁₆H₁₇NO₄S₂