(1-phenyl-1H-pyrazol-4-yl)acetonitrile

Base Information

• Chemical Name: (1-phenyl-1H-pyrazol-4-yl)acetonitrile
• CAS No.: 51412-23-8
• Molecular Formula: C11H9N3
• Molecular Weight: 183.21
• Hs Code.: 2933199090
• European Community (EC) Number: 849-782-2
• DSSTox Substance ID: DTXSID50398984
• Wikidata: Q82201266
• Mol file: 51412-23-8.mol

Synonyms:51412-23-8;2-(1-phenyl-1H-pyrazol-4-yl)acetonitrile;(1-phenyl-1H-pyrazol-4-yl)acetonitrile;2-(1-phenylpyrazol-4-yl)acetonitrile;1-phenyl-4-pyrazolylacetonitrile;DTXSID50398984;BCA41223;AKOS001359213;CS-0243546;EN300-26525;Z57122698;F0758-0120

Chemical Property of (1-phenyl-1H-pyrazol-4-yl)acetonitrile

Chemical Property:

• Vapor Pressure: 5E-05mmHg at 25°C
• Refractive Index: 1.608
• Boiling Point: 348.5°C at 760 mmHg
• PKA: -0.88±0.10(Predicted)
• Flash Point: 164.6°C
• PSA: 41.61000
• Density: 1.11g/cm³
• LogP: 1.93838
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 183.079647300
• Heavy Atom Count: 14
• Complexity: 224

Purity/Quality:

99% ^*data from raw suppliers

(1-PHENYL-1H-PYRAZOL-4-YL)ACETONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of (1-phenyl-1H-pyrazol-4-yl)acetonitrile

There total 5 articles about (1-phenyl-1H-pyrazol-4-yl)acetonitrile 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:

(1-phenyl-1H-pyrazol-4-yl)methanol (70817-26-4) → (1-phenyl-1H-pyrazol-4-yl)-acetonitrile (51412-23-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 48percent hydrobromic acid, acetic acid / 15 h / Heating

2: dimethylsulfoxide / 0.17 h / Ambient temperature

With hydrogen bromide; acetic acid; In dimethyl sulfoxide;

DOI:10.1002/jhet.5570300427

Reference yield:

ethyl 1-phenylpyrazole-4-carboxylate (885-94-9) → (1-phenyl-1H-pyrazol-4-yl)-acetonitrile (51412-23-8)

Guidance literature:

Multi-step reaction with 3 steps

1: 94 percent / LiAlH₄ / diethyl ether / 7 h / Heating

2: 48percent hydrobromic acid, acetic acid / 15 h / Heating

3: dimethylsulfoxide / 0.17 h / Ambient temperature

With lithium aluminium tetrahydride; hydrogen bromide; acetic acid; In diethyl ether; dimethyl sulfoxide;

DOI:10.1002/jhet.5570300427

Reference yield:

phenylhydrazine (100-63-0) → (1-phenyl-1H-pyrazol-4-yl)-acetonitrile (51412-23-8)

Guidance literature:

Multi-step reaction with 4 steps

1: 59 percent / acetic acid / ethanol / 2 h / Heating

2: 94 percent / LiAlH₄ / diethyl ether / 7 h / Heating

3: 48percent hydrobromic acid, acetic acid / 15 h / Heating

4: dimethylsulfoxide / 0.17 h / Ambient temperature

With lithium aluminium tetrahydride; hydrogen bromide; acetic acid; In diethyl ether; ethanol; dimethyl sulfoxide;

DOI:10.1002/jhet.5570300427

upstream raw materials:

potassium cyanide

4-Bromomethyl-1-phenyl-1H-pyrazole

(1-phenyl-1H-pyrazol-4-yl)methanol

ethyl 1-phenylpyrazole-4-carboxylate

Downstream raw materials:

(1-phenyl-1H-pyrazol-4-yl)-acetic acid