2-Fluoro-6-(4-methylphenylthio)benzonitrile

Base Information

• Chemical Name: 2-Fluoro-6-(4-methylphenylthio)benzonitrile
• CAS No.: 175204-11-2
• Molecular Formula: C14H10FNS
• Molecular Weight: 243.3
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID30372040
• Nikkaji Number: J2.646.771C
• Wikidata: Q82159622
• Mol file: 175204-11-2.mol

Synonyms:175204-11-2;2-Fluoro-6-(4-methylphenylthio)benzonitrile;2-Fluoro-6-(p-tolylthio)benzonitrile;2-fluoro-6-(4-methylphenyl)sulfanylbenzonitrile;2-fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile;2-Cyano-3-fluoro-4'-methyldiphenyl thioether;2-fluoro-6-[(4-methylphenyl)thio]benzonitrile;HMS557C07;CDS1_000755;Maybridge1_005507;DivK1c_001795;SCHEMBL2075358;DTXSID30372040;MDOVOQVAOKWRLK-UHFFFAOYSA-N;MFCD00068207;METHYL9-CHLORO-9-OXONONANOATE;AKOS008797949;PS-7542;CS-0328514;FT-0612379;A811904;2-fluoranyl-6-(4-methylphenyl)sulfanyl-benzenecarbonitrile

Chemical Property of 2-Fluoro-6-(4-methylphenylthio)benzonitrile

Chemical Property:

• Vapor Pressure: 1.8E-05mmHg at 25°C
• Melting Point: 92-94 °C
• Refractive Index: 1.623
• Boiling Point: 363.4 °C at 760 mmHg
• Flash Point: 173.6 °C
• PSA: 49.09000
• Density: 1.24 g/cm³
• LogP: 4.15698
• Sensitive.: Stench
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.05179866
• Heavy Atom Count: 17
• Complexity: 290

Purity/Quality:

99%min ^*data from raw suppliers

2-Fluoro-6-(4-methylphenylthio)benzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 20/21/22-36/37/38
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)SC2=CC=CC(=C2C#N)F
• Uses: 2-Fluoro-6-[(4-methylphenyl)sulphanyl]benzonitrile 97% can be used as protein kinase inhibitors.

Technology Process of 2-Fluoro-6-(4-methylphenylthio)benzonitrile

There total 2 articles about 2-Fluoro-6-(4-methylphenylthio)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: 70.0%

2,6 difluorobenzonitrile (1897-52-5) + para-thiocresol (106-45-6) → 2-fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile (175204-11-2)

Guidance literature:

With potassium tert-butylate; In dimethyl sulfoxide; for 1h;

DOI:10.1021/jm0004906

Reference yield:

→ cis-2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenoxy)-6-[(4-methylphenyl)sulfanyl]benzonitrile tris-maleate + 2-fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile (175204-11-2)

Guidance literature:

Reference yield: 99.0%

O-methylresorcine (150-19-6) + 2-fluoro-6-[(4-methylphenyl)sulfanyl]benzonitrile (175204-11-2) → 2-(3-Methoxy-phenoxy)-6-p-tolylsulfanyl-benzonitrile

Guidance literature:

With potassium fluoride on basic alumina; 18-crown-6 ether; In acetonitrile; for 18h; Heating;

DOI:10.1021/jo00064a004

upstream raw materials:

2,6 difluorobenzonitrile

para-thiocresol

Downstream raw materials:

2-amino-6-(4-tolylthio)benzonitrile

2-fluoro-6-(toluene-4-sulfinyl)-benzonitrile

2-fluoro-6-(toluene-4-sulfonyl)-benzonitrile

Refernces

• 1、 -. "Pyrazolopyrimidines as therapeutic agents". . . Retrieved 2008/06/13.