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

Base Information

• Chemical Name: 2-Fluoro-6-(4-chlorophenylthio)benzonitrile
• CAS No.: 175204-12-3
• Molecular Formula: C13H7ClFNS
• Molecular Weight: 263.723
• Hs Code.: 2930909090
• DSSTox Substance ID: DTXSID70371976
• Wikidata: Q82159559
• Mol file: 175204-12-3.mol

Synonyms:175204-12-3;2-Fluoro-6-(4-chlorophenylthio)benzonitrile;2-((4-Chlorophenyl)thio)-6-fluorobenzonitrile;2-(4-chlorophenyl)sulfanyl-6-fluorobenzonitrile;Benzonitrile, 2-[(4-chlorophenyl)thio]-6-fluoro-;2-[(4-chlorophenyl)sulfanyl]-6-fluorobenzonitrile;2-[(4-chlorophenyl)thio]-6-fluorobenzonitrile;2-(4-Chlorophenylthio)-6-Fluorobenzonitrile;Maybridge3_004320;SCHEMBL1154522;DTXSID70371976;KFJFXRCXNMCNBN-UHFFFAOYSA-N;HMS1443E08;CCG-53549;AKOS008797980;IDI1_015707;AS-67945;CS-0336815;FT-0612375;2-(4-chlorophenylsulfanyl)-6-fluorobenzonitrile;A811905;Benzonitrile,2-[(4-chlorophenyl)thio]-6-fluoro-;SR-01000642709-1;BRD-K67852680-001-01-4

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

Chemical Property:

• Vapor Pressure: 4.02E-06mmHg at 25°C
• Melting Point: 68 °C
• Refractive Index: 1.646
• Boiling Point: 384.7 °C at 760mmHg
• Flash Point: 186.4 °C
• PSA: 49.09000
• Density: 1.38 g/cm³
• LogP: 4.50198
• Sensitive.: Stench
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 262.9971763
• Heavy Atom Count: 17
• Complexity: 295

Purity/Quality:

99% ^*data from raw suppliers

2-FLUORO-6-(4-CHLOROPHENYLTHIO)BENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1)SC2=CC=C(C=C2)Cl)C#N)F

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

There total 2 articles about 2-Fluoro-6-(4-chlorophenylthio)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: 85.0%

2,6 difluorobenzonitrile (1897-52-5) + p-Chlorothiophenol (106-54-7) → 2-(4-chlorophenylsulfanyl)-6-fluorobenzonitrile (175204-12-3)

Guidance literature:

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

DOI:10.1021/jm0004906

Reference yield: 53.0%

potassiumhexacyanoferrate(II) trihydrate + C12H7BrClFS (1217503-89-3) → 2-(4-chlorophenylsulfanyl)-6-fluorobenzonitrile (175204-12-3)

Guidance literature:

With tetrabutylammomium bromide; copper(II) acetate monohydrate; potassium iodide; In water; at 180 ℃; for 22h;

DOI:10.2174/157017809789869573

Reference yield: 77.0%

2-(4-chlorophenylsulfanyl)-6-fluorobenzonitrile (175204-12-3) → 2-Amino-6-(4-chloro-phenylsulfanyl)-benzonitrile (168910-67-6)

Guidance literature:

With ammonium hydroxide; In ethanol; at 130 - 140 ℃;

DOI:10.1021/jm0004906

upstream raw materials:

2,6 difluorobenzonitrile

p-Chlorothiophenol

C₁₂H₇BrClFS

Downstream raw materials:

2-Amino-6-(4-chloro-phenylsulfanyl)-benzonitrile

2-(4-chloro-benzenesulfonyl)-6-fluoro-benzonitrile

5-(4-chlorophenylsulfanyl)-quinazoline-2,4-diamine

4-(4-chlorophenylthio)-3-amino-1,2-benzisoxazole

Refernces

• 1、 -. "2,4-DIAMINOQUINAZOLINES FOR SPINAL MUSCULAR ATROPHY". Page/Page column 35. . Retrieved 2010/02/15.