2-(3-Cyanophenyl)acetophenone

Base Information

• Chemical Name: 2-(3-Cyanophenyl)acetophenone
• CAS No.: 62043-83-8
• Molecular Formula: C15H11NO
• Molecular Weight: 221.25
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID00431951
• Nikkaji Number: J928.413C
• Wikidata: Q82245993

Synonyms:2-(3-CYANOPHENYL)ACETOPHENONE;62043-83-8;3-phenacylbenzonitrile;3-(2-oxo-2-phenylethyl)benzonitrile;MFCD02260691;SCHEMBL1515796;DTXSID00431951;GEOQUDPIRPINGB-UHFFFAOYSA-N;AKOS016019526

Chemical Property of 2-(3-Cyanophenyl)acetophenone

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 83-86 °C(Solv: ligroine (8032-32-4))
• Refractive Index: 1.604
• Boiling Point: 386.826°C at 760 mmHg
• Flash Point: 187.746°C
• PSA: 40.86000
• Density: 1.164g/cm³
• LogP: 2.98368
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 221.084063974
• Heavy Atom Count: 17
• Complexity: 308

Purity/Quality:

99% ^*data from raw suppliers

2-(3-Cyanophenyl)acetophenone 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)CC2=CC(=CC=C2)C#N

Technology Process of 2-(3-Cyanophenyl)acetophenone

There total 3 articles about 2-(3-Cyanophenyl)acetophenone 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: 73.0%

3-cyanobromobenzene (6952-59-6) + acetophenone (98-86-2) → 3-(2-oxo-2-phenylethyl)benzonitrile (62043-83-8)

Guidance literature:

With bis(dibenzylideneacetone)-palladium⁽⁰⁾; sodium t-butanolate; In tetrahydrofuran; for 0.75h; Heating;

DOI:10.1021/ja9727880

Reference yield: 21.7%

→ 3-(2-oxo-2-phenylethyl)benzonitrile (62043-83-8)

Guidance literature:

Reference yield:

2-(3-cyanophenyl)acetic acid (1878-71-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3-(2-oxo-2-phenylethyl)benzonitrile (62043-83-8)

Guidance literature:

Multistep reaction; (i) SOCl₂, dioxane, (ii) /BRN= 969212/, AlCl₃, CS₂;

upstream raw materials:

2-(3-cyanophenyl)acetic acid

benzene

3-cyanobromobenzene

acetophenone

Downstream raw materials:

3-(4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidin-5-yl)benzonitrile

3-(4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-2-oxo-6-phenyl-l,2,3,4-tetrahydropyrimidin-5-yl)benzamide

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