4-(1,2,3-Thiadiazol-4-yl)benzonitrile

Base Information

• Chemical Name: 4-(1,2,3-Thiadiazol-4-yl)benzonitrile
• CAS No.: 82894-99-3
• Molecular Formula: C9H5N3S
• Molecular Weight: 187.225
• Hs Code.: 29349990
• DSSTox Substance ID: DTXSID30372303
• Nikkaji Number: J2.544.860J
• Wikidata: Q82159943
• Mol file: 82894-99-3.mol

Synonyms:4-(1,2,3-Thiadiazol-4-yl)benzonitrile;82894-99-3;4-(thiadiazol-4-yl)benzonitrile;Benzonitrile,4-(1,2,3-thiadiazol-4-yl)-;Maybridge1_007550;HMS562P04;DTXSID30372303;MFCD00052190;AKOS006229822;4-(4-Cyanophenyl)-1,2,3-thiadiazole;AS-81816;CS-0268159;FT-0616443;EN300-319404;F81454;J-513191;4-(1,2,3-thiadiazol-4-yl)benzonitrile, AldrichCPR

Chemical Property of 4-(1,2,3-Thiadiazol-4-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 1.13E-05mmHg at 25°C
• Refractive Index: 1.651
• Boiling Point: 370.1 °C at 760 mmHg
• Flash Point: 177.6 °C
• PSA: 77.81000
• Density: 1.37 g/cm³
• LogP: 2.07678
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 187.02041835
• Heavy Atom Count: 13
• Complexity: 214

Purity/Quality:

98%min ^*data from raw suppliers

4-(1,2,3-Thiadiazol-4-yl)benzonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,T
• Statements: 25
• Safety Statements: 45-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C2=CSN=N2

Technology Process of 4-(1,2,3-Thiadiazol-4-yl)benzonitrile

There total 6 articles about 4-(1,2,3-Thiadiazol-4-yl)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: 97.0%

N′-(1-(4-cyanophenyl)ethylidene)-4-methylbenzenesulfonohydrazide (75230-47-6) → 4-(1,2,3-thiadiazol-4-yl)benzonitrile (82894-99-3)

Guidance literature:

With dipotassium peroxodisulfate; tetra-(n-butyl)ammonium iodide; sulfur; In N,N-dimethyl acetamide; at 100 ℃; for 2h; Sealed tube;

DOI:10.1021/acs.joc.5b02280

Reference yield: 89.0%

4-cyanophenyl methyl ketone (1443-80-7) → 4-(1,2,3-thiadiazol-4-yl)benzonitrile (82894-99-3)

Guidance literature:

4-cyanophenyl methyl ketone; With toluene-4-sulfonic acid; In toluene; Heating;

With thionyl chloride; In toluene; at 20 ℃; Further stages.;

DOI:10.1039/b708966j

Reference yield: 80.0%

→ 4-(1,2,3-thiadiazol-4-yl)benzonitrile (82894-99-3)

Guidance literature:

With dipotassium peroxodisulfate; iodine; ammonium thiocyanate; In ethanol; for 12h;

upstream raw materials:

C₁₀H₁₀N₄O

4-cyanophenyl methyl ketone

N′-(1-(4-cyanophenyl)ethylidene)-4-methylbenzenesulfonohydrazide

Downstream raw materials:

4-(2-thioxo-1,3-dithiol-4-yl)benzonitrile

[Au(p-CN-C₆H₄-CC-S)(AsPh₃)]

[Au(p-CN-C₆H₄-CC-S)(PPh₂Me)]

[Au(p-CN-C₆H₄-CC-S)(PPh₃)]