4-(3-Oxo-3-phenylpropyl)benzonitrile

Base Information

• Chemical Name: 4-(3-Oxo-3-phenylpropyl)benzonitrile
• CAS No.: 59824-24-7
• Molecular Formula: C16H13NO
• Molecular Weight: 235.285
• DSSTox Substance ID: DTXSID80491856
• Wikidata: Q82336927
• Mol file: 59824-24-7.mol

Synonyms:4-(3-Oxo-3-phenylpropyl)benzonitrile;59824-24-7;SCHEMBL9641209;DTXSID80491856

Chemical Property of 4-(3-Oxo-3-phenylpropyl)benzonitrile

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 235.099714038
• Heavy Atom Count: 18
• Complexity: 313

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CCC2=CC=C(C=C2)C#N

Technology Process of 4-(3-Oxo-3-phenylpropyl)benzonitrile

There total 11 articles about 4-(3-Oxo-3-phenylpropyl)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: 81.0%

(E)-4-(3-hydroxy-3-phenylprop-1-en-1-yl)benzonitrile → 1-phenyl-3-(p-cyanophenyl)-1-propanone (59824-24-7)

Guidance literature:

With caesium carbonate; In dimethyl sulfoxide; at 80 ℃; Inert atmosphere;

DOI:10.1002/anie.201511424

Reference yield: 71.0%

4-ethenylbenzonitrile (3435-51-6) + benzoic acid anhydride (93-97-0) → 1-phenyl-3-(p-cyanophenyl)-1-propanone (59824-24-7) + α-(4-cyanophenyl)-1-phenylpropan-1-one

Guidance literature:

With triphenyl-arsane; hydrogen; N-ethyl-N,N-diisopropylamine; [RhCl(cycloocta-1,5-diene)2]B(3,5-(CF₃)2C₆H₃)4; In diethylene glycol dimethyl ether; at 65 ℃; under 760 Torr;

DOI:10.1002/anie.200602377

Reference yield: 68.0%

4-Cyanobenzyl alcohol (874-89-5) + acetophenone (98-86-2) → 1-phenyl-3-(p-cyanophenyl)-1-propanone (59824-24-7)

Guidance literature:

With C₂₃H₄₁MnNO₂P₂; potassium tert-butylate; In toluene; at 125 ℃; for 18h; Schlenk technique;

DOI:10.1021/acscatal.8b03720

upstream raw materials:

4-cyanochalcone

4-ethenylbenzonitrile

benzoic acid anhydride

acetophenone

Downstream raw materials:

4-((2-amino-4-phenylthiazol-5-yl)methyl)benzonitrile

1-Phenyl-2-brom-3-(4-cyanphenyl)-propanon-1

4-((2-(4-methoxybenzylamino)-4-phenylthiazol-5-yl)methyl)benzonitrile