Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]-

Base Information

• Chemical Name: Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]-
• CAS No.: 3751-46-0
• Molecular Formula: C10H9 N5 S
• Molecular Weight: 231.281
• Hs Code.: 2933990090
• European Community (EC) Number: 223-153-7
• DSSTox Substance ID: DTXSID4063165
• Nikkaji Number: J217.649A
• Wikidata: Q81990527
• Mol file: 3751-46-0.mol

Synonyms:3751-46-0;3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propiononitrile;Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]-;EINECS 223-153-7;3-((1-Phenyl-1H-tetrazol-5-yl)thio)propiononitrile;Propanenitrile, 3-((1-phenyl-1H-tetrazol-5-yl)thio)-;SCHEMBL9180266;DTXSID4063165;AKOS000217689;3-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanenitrile;3-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanenitrile

Chemical Property of Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]-

Chemical Property:

• Vapor Pressure: 5.36E-09mmHg at 25°C
• Boiling Point: 469.8°C at 760 mmHg
• Flash Point: 237.9°C
• PSA: 92.69000
• Density: 1.33g/cm³
• LogP: 1.66808
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 231.05786648
• Heavy Atom Count: 16
• Complexity: 257

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)N2C(=NN=N2)SCCC#N

Technology Process of Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]-

There total 2 articles about Propanenitrile, 3-[(1-phenyl-1H-tetrazol-5-yl)thio]- 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: 98.0%

3-Chloropropionitrile (542-76-7) + 1-phenyl-1H-tetrazole-5-thiol (86-93-1) → 3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propionitrile (3751-46-0)

Guidance literature:

With sodium hydroxide; tetrabutylammomium bromide; In chloroform; at 60 ℃; for 7h;

Reference yield:

→ 3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propionitrile (3751-46-0)

Guidance literature:

1-Phenyl-5-thioxo-tetrazolin (I), 3-Chlor-propionsaeure-nitril, wss.NaOH, Erwaermen;

Reference yield: 96.0%

3-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-propionitrile (3751-46-0) → 3-((1-phenyl-1H-tetrazol-5-yl)sulfonyl)propanenitrile (1455-90-9)

Guidance literature:

With potassium permanganate; tetrabutylammomium bromide; In dichloromethane; water; acetic acid; at 20 ℃;

upstream raw materials:

3-Chloropropionitrile

1-phenyl-1H-tetrazole-5-thiol

Downstream raw materials:

3-((1-phenyl-1H-tetrazol-5-yl)sulfonyl)propanenitrile

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