4-Cyano-4'-nitrobenzophenone

Base Information

• Chemical Name: 4-Cyano-4'-nitrobenzophenone
• CAS No.: 68271-77-2
• Molecular Formula: C14H8N2O3
• Molecular Weight: 252.229
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40568593
• Wikidata: Q82454894
• Mol file: 68271-77-2.mol

Synonyms:4-CYANO-4'-NITROBENZOPHENONE;68271-77-2;4-(4-Nitrobenzoyl)benzonitrile;MFCD03841021;DTXSID40568593;AKOS016018329

Chemical Property of 4-Cyano-4'-nitrobenzophenone

Chemical Property:

• Vapor Pressure: 4.74E-09mmHg at 25°C
• Boiling Point: 471.2oC at 760 mmHg
• Flash Point: 238.8oC
• PSA: 86.68000
• Density: 1.36g/cm3
• LogP: 3.22068
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 252.05349212
• Heavy Atom Count: 19
• Complexity: 391

Purity/Quality:

99% ^*data from raw suppliers

4-Cyano-4'-nitrobenzophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC=C1C#N)C(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of 4-Cyano-4'-nitrobenzophenone

There total 4 articles about 4-Cyano-4'-nitrobenzophenone 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: 91.0%

p-nitrobenzene iodide (636-98-6) + carbon monoxide (201230-82-2) + 4-cyanophenylboronic acid (126747-14-6) → 4-(4-nitrobenzoyl)benzonitrile (68271-77-2)

Guidance literature:

With potassium phosphate; palladium diacetate; at 20 ℃; for 4h;

DOI:10.1021/jo402366p

Reference yield: 90.0%

amide of 4-p-nitrobenzoylbenzoic acid → 4-(4-nitrobenzoyl)benzonitrile (68271-77-2)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; for 0.5h;

Reference yield: 89.0%

4-nitro-benzoyl chloride (122-04-3) + 4-cyanophenylboronic acid (126747-14-6) → 4-(4-nitrobenzoyl)benzonitrile (68271-77-2)

Guidance literature:

With sodium hydroxide; In toluene; at 100 ℃; for 2h; Schlenk technique;

DOI:10.1016/j.tetlet.2017.06.048

upstream raw materials:

4-bromophenyl(4-nitrophenyl)methanone

copper(I) cyanide

p-nitrobenzene iodide

carbon monoxide

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