2-methyl-3-oxo-3-phenyl-propanenitrile

Base Information

• Chemical Name: 2-methyl-3-oxo-3-phenyl-propanenitrile
• CAS No.: 7391-29-9
• Molecular Formula: C10H9NO
• Molecular Weight: 159.188
• Hs Code.: 2926909090
• European Community (EC) Number: 633-319-4
• NSC Number: 80669
• DSSTox Substance ID: DTXSID00292180
• Nikkaji Number: J1.595.211C
• Mol file: 7391-29-9.mol

Synonyms:1-cyanoethyl phenyl ketone;2-Benzoylpropionitrile;3-Oxo-3-o-tolyl-propionitrile;2-methyl-3-oxo-3-benzenepropionitrile;

Chemical Property of 2-methyl-3-oxo-3-phenyl-propanenitrile

Chemical Property:

• Vapor Pressure: 0.00117mmHg at 25°C
• Boiling Point: 299.7°Cat760mmHg
• Flash Point: 135.1°C
• PSA: 40.86000
• Density: 1.077g/cm³
• LogP: 2.02898
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 159.068413911
• Heavy Atom Count: 12
• Complexity: 207

Purity/Quality:

2-methyl-3-oxo-3-phenylpropanenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-methyl-3-oxo-3-phenyl-propanenitrile

There total 31 articles about 2-methyl-3-oxo-3-phenyl-propanenitrile 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: 98.0%

benzoic acid ethyl ester (93-89-0,99341-95-4) + propiononitrile (107-12-0) → 2-methyl-3-oxo-3-phenylpropanenitrile (7391-29-9)

Guidance literature:

With lithium hexamethyldisilazane; In tetrahydrofuran; at 20 ℃; for 4h;

Reference yield: 92.0%

N-cyano-N-phenyl-p-toluenesulfonamide (55305-43-6) + 1-phenyl-propan-1-one (93-55-0) → 2-methyl-3-oxo-3-phenylpropanenitrile (7391-29-9)

Guidance literature:

1-phenyl-propan-1-one; With N-ethyl-N,N-diisopropylamine; 9-iodo-9-borabicyclo{3.3.1}nonane; In diethyl ether; hexane; at 0 - 20 ℃; for 1h; Inert atmosphere;

N-cyano-N-phenyl-p-toluenesulfonamide; In diethyl ether; hexane; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1002/anie.201605445

Reference yield: 86.0%

benzoyl cyanide (613-90-1) + 2-bromopropionitrile (19481-82-4) → 2-methyl-3-oxo-3-phenylpropanenitrile (7391-29-9)

Guidance literature:

With indium; In tetrahydrofuran; at 20 ℃; for 3h; sonication;

DOI:10.1016/S0040-4039(02)00925-5

upstream raw materials:

4-methyl-5-phenylisoxazole

benzoic acid ethyl ester

benzoic acid methyl ester

propiononitrile

Downstream raw materials:

2-methyl-3-oxo-3-phenyl-propionic acid amide

4-methyl-5-phenyl-1H-pyrazol-3-amine

ethyl 2-benzoylpropionate

3,6-dimethyl-4-phenyl-pyridin-2-ol