Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)-

Base Information

• Chemical Name: Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)-
• CAS No.: 52449-33-9
• Molecular Formula: C13H15NO
• Molecular Weight: 201.26400
• DSSTox Substance ID: DTXSID70402113
• Wikidata: Q82205484
• Mol file: 52449-33-9.mol

Synonyms:52449-33-9;Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)-;4-pivaloylphenyl acetonitrile;4'-(CYANOMETHYL)-2,2-DIMETHYLPROPIOPHENONE;p-pivaloyl phenyl acetonitrile;SCHEMBL3410103;DTXSID70402113;MFQJXKDJOOKCAN-UHFFFAOYSA-N;AKOS024324216

Chemical Property of Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)-

Chemical Property:

• PSA: 40.86000
• LogP: 2.98148
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 201.115364102
• Heavy Atom Count: 15
• Complexity: 271

Purity/Quality:

99% ^*data from raw suppliers

4'-(CYANOMETHYL)-2,2-DIMETHYLPROPIOPHENONE Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)-

There total 2 articles about Benzeneacetonitrile, 4-(2,2-dimethyl-1-oxopropyl)- 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:

1-[4-(bromomethyl)phenyl]-2,2-dimethyl-1-propanone (52449-32-8) → p-pivaloyl phenyl acetonitrile (52449-33-9)

Guidance literature:

In ethanol; water;

Reference yield:

→ p-pivaloyl phenyl acetonitrile (52449-33-9)

Guidance literature:

entspr.Toluol, KCN;

Reference yield:

p-pivaloyl phenyl acetonitrile (52449-33-9) → p-pivaloyl phenyl acetic acid (52449-34-0)

Guidance literature:

With hydrogenchloride; In chloroform;

upstream raw materials:

1-[4-(bromomethyl)phenyl]-2,2-dimethyl-1-propanone

Downstream raw materials:

2-methyl-2-(p-pivaloyl phenyl)-propionic acid

p-pivaloyl phenyl acetic acid

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