1H-Imidazole-1-propanenitrile, 2-phenyl-

Base Information

• Chemical Name: 1H-Imidazole-1-propanenitrile, 2-phenyl-
• CAS No.: 23996-12-5
• Deprecated CAS: 145150-83-0,83930-92-1,83930-92-1
• Molecular Formula: C12H11N3
• Molecular Weight: 197.239
• Hs Code.: 2933290090
• European Community (EC) Number: 245-972-9
• DSSTox Substance ID: DTXSID6066947
• Nikkaji Number: J139.698F
• Wikidata: Q72501987
• Mol file: 23996-12-5.mol

Synonyms:23996-12-5;3-(2-phenyl-1h-imidazol-1-yl)propanenitrile;1-(2-Cyanoethyl)-2-phenylimidazole;1H-Imidazole-1-propanenitrile, 2-phenyl-;3-(2-phenylimidazol-1-yl)propanenitrile;3-(2-Phenyl-1-imidazolyl)propanenitrile;1-CYANOETHYL-2-PHENYLIMIDAZOLE;2-Phenyl-1H-imidazole-1-propiononitrile;EINECS 245-972-9;MFCD00047047;3-(2-Phenyl-1H-imidazol-1-yl) propanenitrile;SCHEMBL63262;DTXSID6066947;YAA99612;AC8073;AKOS010303923;SDCCGMLS-0066172.P001;3-(2-Phenyl-1-imidazolyl)propionitrile;SY041689;C1964;FT-0709628;2-(2-phenyl-1H-imidazol-5-yl)propanenitrile;A817028;W-107362;Z756085734

Chemical Property of 1H-Imidazole-1-propanenitrile, 2-phenyl-

Chemical Property:

• Vapor Pressure: 3.32E-07mmHg at 25°C
• Melting Point: 99.5-101.5 °C
• Refractive Index: 1.596
• Boiling Point: 418.287 °C at 760 mmHg
• PKA: 6.20±0.31(Predicted)
• Flash Point: 206.773 °C
• PSA: 41.61000
• Density: 1.09 g/cm³
• LogP: 2.46378
• Water Solubility.: Practically insoluble in water
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 197.095297364
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

98% ^*data from raw suppliers

3-(2-Phenylimidazol-1-yl)propanenitrile ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NC=CN2CCC#N

Technology Process of 1H-Imidazole-1-propanenitrile, 2-phenyl-

There total 3 articles about 1H-Imidazole-1-propanenitrile, 2-phenyl- 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%

2-Phenylimidazole (670-96-2) + acrylonitrile (107-13-1,25014-41-9) → 1-(2-cyanoethyl)-2-phenylimidazole (23996-12-5)

Guidance literature:

at 70 - 100 ℃; for 8h;

Reference yield:

3-Chloropropionitrile (542-76-7) + 2-Phenylimidazole (670-96-2) → 1-(2-cyanoethyl)-2-phenylimidazole (23996-12-5)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; potassium carbonate; triethylamine; In acetonitrile; Reflux;

DOI:10.5935/0103-5053.20160138

Reference yield:

→ 1-(2-cyanoethyl)-2-phenylimidazole (23996-12-5)

Guidance literature:

2-Phenyl-imidazol, Acrylnitril, Erhitzen;

upstream raw materials:

2-Phenylimidazole

acrylonitrile

3-Chloropropionitrile

Downstream raw materials:

C₁₂H₁₁N₃*H₂O₄S

3-(2-phenyl-1H-imidazol-1-yl)propanamine

Refernces

• 1、 Afsarian, Mohammad Hosein,Farjam, Mojtaba,Zarenezhad, Elham,Behrouz, Somayeh,Rad, Mohammad Navid Soltani. "Synthesis, antifungal evaluation and molecular docking studies of some tetrazole derivatives". . p. 874 - 887. Retrieved 2020/01/21.
• 2、 Soltani Rad, Mohammad Navid,Behrouz, Somayeh,Sadeghi Dehchenari, Vahid,Hoseini, S. Jafar. "Cu/Graphene/Clay Nanohybrid: A Highly Efficient Heterogeneous Nanocatalyst for Synthesis of New 5-Substituted-1H-Tetrazole Derivatives Tethered to Bioactive N-Heterocyclic Cores". . p. 355 - 365. Retrieved 2017/02/03.