3-(Methylthio)benzonitrile

Base Information

• Chemical Name: 3-(Methylthio)benzonitrile
• CAS No.: 65052-48-4
• Molecular Formula: C8H7 N S
• Molecular Weight: 149.216
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30515798
• Nikkaji Number: J3.456.265B
• Wikidata: Q82376881
• Mol file: 65052-48-4.mol

Synonyms:3-(methylthio)benzonitrile;65052-48-4;3-methylsulfanylbenzonitrile;3-cyanothioanisole;Benzonitrile, 3-(methylthio)-;m-methylthiobenzonitrile;3-(Methylsulfanyl)benzonitrile;SCHEMBL3242399;DTXSID30515798;IHTFSBAUENZVAX-UHFFFAOYSA-N;AKOS022634423

Chemical Property of 3-(Methylthio)benzonitrile

Chemical Property:

• PSA: 49.09000
• LogP: 2.28018
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 149.02992040
• Heavy Atom Count: 10
• Complexity: 147

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=CC=CC(=C1)C#N

Technology Process of 3-(Methylthio)benzonitrile

There total 12 articles about 3-(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: 95.0%

3-bromo-1-(methylthio)benzene (33733-73-2) + copper(I) cyanide (544-92-3) → 3-cyanophenyl methyl sulfide (65052-48-4)

Guidance literature:

In N,N-dimethyl-formamide; at 150 ℃; Product distribution; Rate constant; other solvent;

Reference yield: 92.0%

3-bromo-1-(methylthio)benzene (33733-73-2) + potassium cyanide (151-50-8) → 3-cyanophenyl methyl sulfide (65052-48-4)

Guidance literature:

With 18-crown-6 ether; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In benzene; at 80 ℃; for 50h; Product distribution; Rate constant;

Reference yield: 84.0%

2,2-dimethylmalononitrile (7321-55-3) + 3-bromo-1-(methylthio)benzene (33733-73-2) → 3-cyanophenyl methyl sulfide (65052-48-4)

Guidance literature:

3-bromo-1-(methylthio)benzene; With magnesium; lithium chloride; In tetrahydrofuran; at 23 ℃;

2,2-dimethylmalononitrile; In tetrahydrofuran; at 0 - 23 ℃; for 0.5h;

DOI:10.1021/jacs.5b06136

upstream raw materials:

3-methylmercaptoaniline

3-bromo-1-(methylthio)benzene

copper(I) cyanide

potassium cyanide

Downstream raw materials:

3-methylsulfanyl-benzoic acid

3-(methylsulfonyl)benzonitrile

1-Methyl-4-(3-methylthiophenyl)-5-(pyridin-4-yl)imidazole

6-(3-methylsulfanyl-phenyl)-[1,3,5]triazine-2,4-diamine