2-Benzoyl-3-dimethylaminoacrylonitrile

Base Information

• Chemical Name: 2-Benzoyl-3-dimethylaminoacrylonitrile
• CAS No.: 52200-09-6
• Molecular Formula: C12H12N2O
• Molecular Weight: 200.24
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID301203484
• Mol file: 52200-09-6.mol

Synonyms:52200-09-6;ZHLDDWYMGDGHRL-UHFFFAOYSA-N;DTXSID301203484;2-benzoyl-3-dimethylaminoacrylonitrile;AKOS030231198;FT-0694485;1-phenyl-2-cyano-3-dimethylaminopropen-1-one;1-dimethylamino-3-oxo-3-phenyl-1-propene-2-carbonitrile;alpha-[(Dimethylamino)methylene]-beta-oxobenzenepropanenitrile;alpha-[(dimethylamino)methylene]-beta-oxo-2-benzenepropanenitrile

Chemical Property of 2-Benzoyl-3-dimethylaminoacrylonitrile

Chemical Property:

• Vapor Pressure: 1.81E-06mmHg at 25°C
• Melting Point: 128-129℃
• Refractive Index: 1.557
• Boiling Point: 395.7 °C at 760 mmHg
• Flash Point: 193.1 °C
• PSA: 44.10000
• Density: 1.106 g/cm³
• LogP: 1.83838
• Storage Temp.: 2-8°C
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 200.094963011
• Heavy Atom Count: 15
• Complexity: 303

Purity/Quality:

98%Min ^*data from raw suppliers

2-[(Dimethylamino)methylene]-3-oxo-3-phenylpropanenitrile 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Benzoyl-3-dimethylaminoacrylonitrile

There total 8 articles about 2-Benzoyl-3-dimethylaminoacrylonitrile 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: 96.0%

Benzoylacetonitrile (614-16-4) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 2-benzoyl-3-(dimethylamino)-2-propenenitrile (52200-09-6)

Guidance literature:

In xylene; for 6h; Heating;

DOI:10.1002/jccs.200300043

Reference yield: 85.0%

Benzoylacetaldehyde ω-oxime (7145-48-4) + N,N-dimethyl-formamide dimethyl acetal (4637-24-5) → 2-benzoyl-3-(dimethylamino)-2-propenenitrile (52200-09-6)

Guidance literature:

In acetonitrile; for 0.166667h;

DOI:10.3987/COM-07-11196

Reference yield: 57.0%

N,N-dimethylthioformamide (758-16-7) + Benzoylacetonitrile (614-16-4) → 2-benzoyl-3-(dimethylamino)-2-propenenitrile (52200-09-6)

Guidance literature:

With silver trifluoroacetate; triethylamine; In acetonitrile; for 1h; Ambient temperature;

DOI:10.1246/bcsj.67.3048

upstream raw materials:

Benzoylacetonitrile

Gold's reagent

N,N-dimethylthioformamide

N,N-dimethyl-formamide dimethyl acetal

Downstream raw materials:

1-Allyl-3-((E)-2-cyano-3-oxo-3-phenyl-propenyl)-thiourea

1-((E)-2-Cyano-3-oxo-3-phenyl-propenyl)-3-methyl-thiourea

(5-amino-1-phenyl-1H-pyrazol-4-yl)-phenyl-methanone

1,5-diphenyl-1H-pyrazole-4-carbonitrile