3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile

Base Information

• Chemical Name: 3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile
• CAS No.: 70988-03-3
• Molecular Formula: C11H12N2O
• Molecular Weight: 188.229
• DSSTox Substance ID: DTXSID00452101
• Nikkaji Number: J2.786.526G
• Wikidata: Q82272487
• Mol file: 70988-03-3.mol

Synonyms:3-(4-DIMETHYLAMINO-PHENYL)-3-OXO-PROPIONITRILE;70988-03-3;3-[4-(dimethylamino)phenyl]-3-oxopropanenitrile;SCHEMBL4859565;DTXSID00452101;DUIOSJLLWYJQAP-UHFFFAOYSA-N;AKOS006287138;beta-Oxo-4-(dimethylamino)benzenepropanenitrile;3-(4-DIMETHYLAMINOPHENYL)-3-OXO-PROPIONITRILE

Chemical Property of 3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile

Chemical Property:

• Melting Point: 166 °C
• Boiling Point: 382.4±27.0 °C(Predicted)
• PKA: 9.06±0.10(Predicted)
• PSA: 44.10000
• Density: 1.114±0.06 g/cm3(Predicted)
• LogP: 1.84898
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 188.094963011
• Heavy Atom Count: 14
• Complexity: 243

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile

There total 6 articles about 3-(4-Dimethylamino-phenyl)-3-oxo-propionitrile 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: 90.0%

acetic 2-cyanoacetic anhydride (64992-14-9) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → 3-(4-(dimethylamino)phenyl)-3-oxopropanenitrile (70988-03-3)

Guidance literature:

With indium(III) chloride; In 1,4-dioxane; for 1h; Reflux;

DOI:10.3390/molecules17010897

Reference yield: 87.6%

→ 3-(4-(dimethylamino)phenyl)-3-oxopropanenitrile (70988-03-3)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 0.5h; Inert atmosphere;

In tetrahydrofuran; at -78 ℃; for 0.5h;

Reference yield:

4-dimethylamino-benzaldehyde (100-10-7) + acetonitrile (75-05-8,26809-02-9) → 3-(4-(dimethylamino)phenyl)-3-oxopropanenitrile (70988-03-3)

Guidance literature:

With oxygen; copper dichloride; In N,N-dimethyl acetamide; at 20 ℃;

DOI:10.3390/ph14101026

upstream raw materials:

3-amino-3-(4-dimethylamino-phenyl)-acrylonitrile

hydrogenchloride

4-cyano-N,N-dimethylaniline

acetic 2-cyanoacetic anhydride

Downstream raw materials:

7-amino-2-(4-(dimethylamino)phenyl)-5-phenylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

6-(4-(dimethylamino)phenyl)-4-methyl-2-oxo-2H-pyran-3-carbonitrile

3-(dimethylamino)-2-(4-(dimethylamino)benzoyl)acrylonitrile

5-Amino-2-(4-dimethylamino-phenyl)-4-phenyl-furan-3-carbonitrile

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