2,5-Dimethylbenzoylacetonitrile

Base Information

• Chemical Name: 2,5-Dimethylbenzoylacetonitrile
• CAS No.: 53882-93-2
• Molecular Formula: C11H11 N O
• Molecular Weight: 173.21
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID80579209
• Wikidata: Q82469662
• Mol file: 53882-93-2.mol

Synonyms:2,5-DIMETHYLBENZOYLACETONITRILE;53882-93-2;3-(2,5-dimethylphenyl)-3-oxopropanenitrile;MFCD02260824;2-cyano-2',5'-dimethylacetophenone;SCHEMBL7572263;DTXSID80579209;WBEDLANIZRGOMS-UHFFFAOYSA-N;AKOS000185442;AB93045;A7826;CS-0453402;C78292

Chemical Property of 2,5-Dimethylbenzoylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000164mmHg at 25°C
• Boiling Point: 330.7°C at 760 mmHg
• Flash Point: 153.8°C
• PSA: 40.86000
• Density: 1.06g/cm³
• LogP: 2.39978
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 173.084063974
• Heavy Atom Count: 13
• Complexity: 238

Purity/Quality:

99% ^*data from raw suppliers

2,5-Dimethylbenzoylacetonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C)C(=O)CC#N

Technology Process of 2,5-Dimethylbenzoylacetonitrile

There total 3 articles about 2,5-Dimethylbenzoylacetonitrile 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-(2,5-dimethylphenyl)-1-ethanone (2142-73-6) → 2-cyano-2',5'-dimethylacetophenone (53882-93-2)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂ / diethyl ether / 20 °C

2: ethanol; H₂O / 20 °C

With bromine; In diethyl ether; ethanol; water;

DOI:10.1016/j.bmcl.2006.12.012

Reference yield:

2-bromo-1-(2,5-dimethylphenyl)ethan-1-one (75840-13-0) + sodium cyanide (143-33-9,25596-52-5) → 2-cyano-2',5'-dimethylacetophenone (53882-93-2)

Guidance literature:

In ethanol; water; at 20 ℃;

DOI:10.1016/j.bmcl.2006.12.012

Reference yield:

→ 2-cyano-2',5'-dimethylacetophenone (53882-93-2)

Guidance literature:

upstream raw materials:

2-bromo-1-(2,5-dimethylphenyl)ethan-1-one

sodium cyanide

1-(2,5-dimethylphenyl)-1-ethanone

Downstream raw materials:

Dithiophosphoric acid O-[(E)-2-cyano-1-(2,5-dimethyl-phenyl)-vinyl] ester O'-ethyl ester S-propyl ester

C₁₄H₁₅NO₃

Refernces

• 1、 -. "PYRAZOLES AND PYRAZOLOPYRIMIDINES HAVING CRF ANTAGONISTIC ACTIVITY". . . Retrieved 2008/06/13.