4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile

Base Information

• Chemical Name: 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile
• CAS No.: 53012-96-7
• Molecular Formula: C₁₁H₁₀ClNO
• Molecular Weight: 207.659
• DSSTox Substance ID: DTXSID401263621
• Nikkaji Number: J773.951F
• Mol file: 53012-96-7.mol

Synonyms:53012-96-7;Enamine_001153;SCHEMBL2003469;DTXSID401263621;HMS1397E09;AKOS008966786;4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile;SR-01000028861;SR-01000028861-1;Z56788137

Chemical Property of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile

Chemical Property:

• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 207.0450916
• Heavy Atom Count: 14
• Complexity: 247

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile

There total 7 articles about 4-Chloro-beta-methyl-gamma-oxobenzenebutanenitrile 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: 97.0%

α-(2-cyano-1-methylethyl)-4,4'-dichlorobenzoin (174869-06-8) → 4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile (53012-96-7) + 4-chlorobenzaldehyde (104-88-1)

Guidance literature:

With potassium cyanide; In N,N-dimethyl-formamide; for 0.5h; Ambient temperature;

DOI:10.1248/cpb.44.252

Reference yield: 97.0%

α-(2-cyano-1-methylethyl)-4,4'-dichlorobenzoin (174869-06-8) → 4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile (53012-96-7)

Guidance literature:

With potassium cyanide; In N,N-dimethyl-formamide; for 0.5h; Ambient temperature;

DOI:10.1248/cpb.46.6

Reference yield: 88.0%

but-2-enenitrile (4786-20-3,627-26-9) + 4-chlorobenzaldehyde (104-88-1) → 4-(4-chlorophenyl)-3-methyl-4-oxobutyronitrile (53012-96-7)

Guidance literature:

4-chlorobenzaldehyde; With sodium cyanide; In N,N-dimethyl-formamide; at 35 - 38 ℃; for 2h; Inert atmosphere;

but-2-enenitrile; In N,N-dimethyl-formamide; at 40 ℃; Inert atmosphere;

DOI:10.14233/ajchem.2015.18894

upstream raw materials:

α-(2-cyano-1-methylethyl)-4,4'-dichlorobenzoin

4,4'-dichlorobenzil

but-2-enenitrile

4-chlorobenzaldehyde

Downstream raw materials:

4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

pimobendan

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