Benzonitrile, 4-(2-oxo-2-phenylethoxy)-

Base Information

• Chemical Name: Benzonitrile, 4-(2-oxo-2-phenylethoxy)-
• CAS No.: 62585-00-6
• Molecular Formula: C15H11NO2
• Molecular Weight: 237.258
• DSSTox Substance ID: DTXSID40388056
• Nikkaji Number: J274.063J
• Wikidata: Q82182754
• Mol file: 62585-00-6.mol

Synonyms:Benzonitrile, 4-(2-oxo-2-phenylethoxy)-;62585-00-6;4-(Phenacyloxy)benzonitrile;SCHEMBL6200776;DTXSID40388056;HMS1601C10;4-(2-oxo-2-phenylethoxy)benzonitrile;AKOS008350403

Chemical Property of Benzonitrile, 4-(2-oxo-2-phenylethoxy)-

Chemical Property:

• PSA: 50.09000
• LogP: 2.81998
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 237.078978594
• Heavy Atom Count: 18
• Complexity: 317

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)COC2=CC=C(C=C2)C#N

Technology Process of Benzonitrile, 4-(2-oxo-2-phenylethoxy)-

There total 4 articles about Benzonitrile, 4-(2-oxo-2-phenylethoxy)- 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: 84.0%

4-cyanophenol (767-00-0) + α-bromoacetophenone (70-11-1) → α-(4-Cyanophenoxy)acetophenone (62585-00-6)

Guidance literature:

With potassium carbonate; In water; acetone;

Reference yield:

(4-cyanophenoxy)acetic acid (1878-82-6) → α-(4-Cyanophenoxy)acetophenone (62585-00-6)

Guidance literature:

Multi-step reaction with 2 steps

1: SOCl₂

2: AlCl₃

With aluminium trichloride; thionyl chloride;

Reference yield:

2-(4-cyanophenoxy)acetyl chloride (55368-68-8) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → α-(4-Cyanophenoxy)acetophenone (62585-00-6)

Guidance literature:

With aluminium trichloride;

upstream raw materials:

2-(4-cyanophenoxy)acetyl chloride

benzene

(4-cyanophenoxy)acetic acid

4-cyanophenol

Downstream raw materials:

2-oxo-2-phenyl-ethyl

4-cyanophenoxyl radical

4-cyanophenol

acetophenone