4-(Trifluoromethylthio)phenylacetonitrile

Base Information

• Chemical Name: 4-(Trifluoromethylthio)phenylacetonitrile
• CAS No.: 70124-90-2
• Molecular Formula: C9H6F3NS
• Molecular Weight: 217.215
• Hs Code.: 2930909090
• European Community (EC) Number: 623-135-2
• DSSTox Substance ID: DTXSID30380706
• Nikkaji Number: J3.035.881C
• Wikidata: Q82171116
• Mol file: 70124-90-2.mol

Synonyms:70124-90-2;4-(Trifluoromethylthio)phenylacetonitrile;2-(4-((Trifluoromethyl)thio)phenyl)acetonitrile;2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile;2-{4-[(Trifluoromethyl)Sulfanyl]Phenyl}Acetonitrile;MFCD00236354;2-(4-(trifluoromethylthio)phenyl)acetonitrile;2-[4-(trifluoromethylthio)phenyl]acetonitrile;Benzeneacetonitrile, 4-[(trifluoromethyl)thio]-;4-[(Trifluoromethyl)thio]phenylacetonitrile;SCHEMBL350873;AMY6259;DTXSID30380706;4-trifluoromethylthiophenylacetonitrile;AKOS015898404;DS-6637;4-trifluoromethylmercapto-benzyl cyanide;SY106785;CS-0157403;FT-0641267;{4-[(trifluoromethyl)thio]phenyl}acetonitrile;{4-[(trifluoromethyl)thio]phenyl} acetonitrile;EN300-1930089;2-[4-(trifluoromethylsulfanyl)phenyl]ethanenitrile;A836779

Chemical Property of 4-(Trifluoromethylthio)phenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.125mmHg at 25°C
• Melting Point: 22-24 °C
• Refractive Index: n20/D 1.490(lit.)
• Boiling Point: 218.5°C at 760 mmHg
• Flash Point: >230 °F
• PSA: 49.09000
• Density: 1.331 g/mL at 25 °C(lit.)
• LogP: 3.36458
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 217.01730486
• Heavy Atom Count: 14
• Complexity: 222

Purity/Quality:

98% ^*data from raw suppliers

4-(Trifluoromethylthio)phenylacetonitrile 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,T
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1CC#N)SC(F)(F)F

Technology Process of 4-(Trifluoromethylthio)phenylacetonitrile

There total 5 articles about 4-(Trifluoromethylthio)phenylacetonitrile 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%

4-Bromophenylacetonitrile (16532-79-9) + silver(I) trifluoromethanethiolate (811-68-7) → 2-(4-((trifluoromethyl)thio)phenyl)acetonitrile (70124-90-2)

Guidance literature:

4-Bromophenylacetonitrile; With bis[(trimethylsilyl)methyl](1,5-cyclooctadiene)palladium(II); dicyclohexyl-(2′,4′,6′-triisopropyl-3,6-dimethoxy-[1,1′-biphenyl]-2-yl)phosphine; In toluene; at 80 ℃; for 0.0166667h; Inert atmosphere;

silver(I) trifluoromethanethiolate; With N,N,N-triethylbenzenaminium iodide; In toluene; at 80 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.201102543

Reference yield:

4-(trifluoromethylthio)benzyl bromide (21101-63-3) → 2-(4-((trifluoromethyl)thio)phenyl)acetonitrile (70124-90-2)

Guidance literature:

In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; dimethyl sulfoxide;

Reference yield:

4-iodophenylacetonitrile (51628-12-7) + tetramethylammonium trifluoromethanethiolate → 2-(4-((trifluoromethyl)thio)phenyl)acetonitrile (70124-90-2)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel⁽⁰⁾; 4,4'-Dimethoxy-2,2'-bipyridin; In tetrahydrofuran; at 20 ℃; for 22h; Inert atmosphere;

DOI:10.1021/ja210364r

upstream raw materials:

4-(trifluoromethylthio)benzyl bromide

potassium cyanide

4-trifluoromethylthiotoluene

4-Bromophenylacetonitrile

Downstream raw materials:

2-(4-((trifluoromethyl)thio)phenyl)acetic acid

2-(4-(trifluoromethylsulfonyl)phenyl)acetic acid

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