Cyano(phenyl)methyl 2-methylpropanoate

Base Information

• Chemical Name: Cyano(phenyl)methyl 2-methylpropanoate
• CAS No.: 61066-83-9
• Molecular Formula: C12H13NO2
• Molecular Weight: 203.241
• DSSTox Substance ID: DTXSID70543196
• Nikkaji Number: J2.233.924I
• Mol file: 61066-83-9.mol

Synonyms:61066-83-9;Cyano(phenyl)methyl 2-methylpropanoate;alpha-cyanobenzyl isobutyrate;SCHEMBL11505425;DTXSID70543196;UMHWUQKZEWPQHF-UHFFFAOYSA-N

Chemical Property of Cyano(phenyl)methyl 2-methylpropanoate

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 258

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Cyano(phenyl)methyl 2-methylpropanoate

There total 1 articles about Cyano(phenyl)methyl 2-methylpropanoate 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: 94.0%

trimethylsilyl cyanide (7677-24-9) + 2-Methylpropionic anhydride (97-72-3) + benzaldehyde (100-52-7) → Isobutyric acid cyano-phenyl-methyl ester (61066-83-9)

Guidance literature:

trimethylsilyl cyanide; benzaldehyde; iron(III) chloride; In nitromethane; at 0 ℃; for 0.5h;

2-Methylpropionic anhydride; In nitromethane; at 20 ℃; for 3h;

DOI:10.1016/j.tetlet.2005.09.003

Reference yield: 22.6%

Isobutyric acid cyano-phenyl-methyl ester (61066-83-9) → 3-methyl-2-phenyl-butyronitrile (5558-29-2)

Guidance literature:

In methanol; for 2h; Ambient temperature; Irradiation; photoinduced decarboxylation;

upstream raw materials:

trimethylsilyl cyanide

2-Methylpropionic anhydride

benzaldehyde

Downstream raw materials:

3-methyl-2-phenyl-butyronitrile