2-(METHYLTHIO)BENZONITRILE

Base Information

• Chemical Name: 2-(METHYLTHIO)BENZONITRILE
• CAS No.: 6609-54-7
• Molecular Formula: C8H7NS
• Molecular Weight: 149.216
• Hs Code.: 2930909090
• Mol file: 6609-54-7.mol

Synonyms:Benzonitrile,o-(methylthio)- (7CI,8CI);2-(Methylthio)benzonitrile;2-Cyanophenyl methylsulfide;2-Methylsulfanylbenzonitrile;Methyl o-cyanophenyl sulfide;

Chemical Property of 2-(METHYLTHIO)BENZONITRILE

Chemical Property:

• Vapor Pressure: 0.00999mmHg at 25°C
• Melting Point: 37-39 °C
• Refractive Index: 1.589
• Boiling Point: 263.9 °C at 760 mmHg
• Flash Point: 113.4 °C
• PSA: 49.09000
• Density: 1.14 g/cm³
• LogP: 2.28018
• Water Solubility.: Insoluble in water.

Purity/Quality:

99%, ^*data from raw suppliers

2-Methylsulfanyl-benzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Uses: 2-(Methylthio)benzonitrile is used as pharmaceutical intermediate.

Technology Process of 2-(METHYLTHIO)BENZONITRILE

There total 27 articles about 2-(METHYLTHIO)BENZONITRILE 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: 99.0%

2-Chlorobenzonitrile (873-32-5) + sodium thiomethoxide (5188-07-8) → 2-cyanothioanisole (6609-54-7)

Guidance literature:

With tetrabutylammomium bromide; In water; chlorobenzene; at 60 - 65 ℃; for 17h; Inert atmosphere;

Reference yield: 99.0%

2-fluorobenzonitrile (394-47-8) + sodium thiomethoxide (5188-07-8) → 2-cyanothioanisole (6609-54-7)

Guidance literature:

In acetonitrile; at 60 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.8b01758

Reference yield: 83.0%

[(Z)-Hydroxyimino]-(2-methylsulfanyl-phenyl)-acetic acid methyl ester → 2-cyanothioanisole (6609-54-7)

Guidance literature:

With acetic anhydride; In pyridine; for 24h; Heating;

upstream raw materials:

methyl magnesium iodide

diethyl ether

o-cyanophenyl thiocyanate

2-methylsulfanyl-benzamide

Downstream raw materials:

2-(methylsulfonyl)benzonitrile

5-bromo-2-fluorobenzonitrile

1,2-benzisothiazolin-3-one

sodium thiomethoxide

Refernces

• 1、 Delcaillau, Tristan,Boehm, Philip,Morandi, Bill. "Nickel-Catalyzed Reversible Functional Group Metathesis between Aryl Nitriles and Aryl Thioethers". supporting information. p. 3723 - 3728. Retrieved 2021/04/07.
• 2、 Blank, Lena,Fagnoni, Maurizio,Protti, Stefano,Rueping, Magnus. "Visible light-promoted formation of C-B and C-S bonds under metal- A nd photocatalyst-free conditions". . p. 1243 - 1252. Retrieved 2019/02/26.