3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile

Base Information

• Chemical Name: 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile
• CAS No.: 55432-07-0
• Molecular Formula: C17H12 Cl N3
• Molecular Weight: 293.755
• Hs Code.: 2933199090
• European Community (EC) Number: 259-635-9
• DSSTox Substance ID: DTXSID80970777
• Nikkaji Number: J266.992G
• Wikidata: Q82954030
• Mol file: 55432-07-0.mol

Synonyms:55432-07-0;3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile;2-(3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)acetonitrile;2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetonitrile;2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]acetonitrile;EINECS 259-635-9;C17H12ClN3;SCHEMBL11247047;DTXSID80970777;AKOS008028022;CCG-278078;CS-0249256;EN300-42905;Z56839714;[3-(4-Chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]acetonitrile

Chemical Property of 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile

Chemical Property:

• Vapor Pressure: 5.84E-10mmHg at 25°C
• Melting Point: 125 °C(Solv: benzene (71-43-2); hexane (110-54-3))
• Boiling Point: 495.6°C at 760 mmHg
• PKA: -1.81±0.10(Predicted)
• Flash Point: 253.5°C
• PSA: 41.61000
• Density: 1.21g/cm³
• LogP: 4.25878
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 293.0719751
• Heavy Atom Count: 21
• Complexity: 377

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile ^*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)C3=CC=C(C=C3)Cl)CC#N

Technology Process of 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-acetonitrile

There total 5 articles about 3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-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: 98.0%

sodium cyanide (143-33-9,25596-52-5) + 4-(chloromethyl)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole (55432-06-9) → 1-phenyl-3-(p-chlorophenyl)-pyrazol-4-acetonitrile (55432-07-0)

Guidance literature:

In dimethyl sulfoxide; at 40 - 45 ℃; for 1h;

Reference yield:

(E)-1-(1-(4-chlorophenyl)ethylidene)-2-phenylhydrazine → 1-phenyl-3-(p-chlorophenyl)-pyrazol-4-acetonitrile (55432-07-0)

Guidance literature:

Multi-step reaction with 4 steps

1: POCl₃ / 1.) 30 min, room temp.; 2.) 2 h, 75 deg C

2: 99 percent / 97percent NaBH₄ / aq. ethanol / 0.5 h / 35 - 40 °C

3: 100 percent / SOCl₂ / benzene / 2.5 h / Heating

4: 98 percent / dimethylsulfoxide / 1 h / 40 - 45 °C

With sodium tetrahydroborate; thionyl chloride; trichlorophosphate; In ethanol; dimethyl sulfoxide; benzene;

Reference yield:

4-hydroxy-methyl-1-phenyl-3-(p-chlorophenyl)-pyrazol (36640-39-8) → 1-phenyl-3-(p-chlorophenyl)-pyrazol-4-acetonitrile (55432-07-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 100 percent / SOCl₂ / benzene / 2.5 h / Heating

2: 98 percent / dimethylsulfoxide / 1 h / 40 - 45 °C

With thionyl chloride; In dimethyl sulfoxide; benzene;

upstream raw materials:

sodium cyanide

4-(chloromethyl)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole

4-hydroxy-methyl-1-phenyl-3-(p-chlorophenyl)-pyrazol

1-phenyl-3-(4-chlorophenyl)-4-pyrazolecarboxaldehyde

Downstream raw materials:

lonazolac