(E)-2-benzoyl-3-phenylprop-2-enenitrile

Base Information

• Chemical Name: (E)-2-benzoyl-3-phenylprop-2-enenitrile
• CAS No.: 20413-05-2
• Molecular Formula: C16H11 N O
• Molecular Weight: 233.269
• NSC Number: 637349
• DSSTox Substance ID: DTXSID60419795
• Nikkaji Number: J1.316.359F,J302.990E
• Wikidata: Q82230992
• ChEMBL ID: CHEMBL4517980
• Mol file: 20413-05-2.mol

Synonyms:NSC637349;2-Benzoyl-3-phenylacrylonitrile;(2E)-3-phenyl-2-(phenylcarbonyl)prop-2-enenitrile;101220-25-1;(E)-2-benzoyl-3-phenylprop-2-enenitrile;alpha-cyanochalcone;alpha-Benzoyl-cis-cinnamonitrile;CHEMBL4517980;SCHEMBL19888568;VOMBBXQRJHALLY-RVDMUPIBSA-;DTXSID60419795;STK033564;AKOS003951984;NSC-637349;(E)-2-benzoyl-3-phenyl-prop-2-enenitrile;A852892;20413-05-2;InChI=1/C16H11NO/c17-12-15(11-13-7-3-1-4-8-13)16(18)14-9-5-2-6-10-14/h1-11H/b15-11+

Chemical Property of (E)-2-benzoyl-3-phenylprop-2-enenitrile

Chemical Property:

• Vapor Pressure: 1.6E-06mmHg at 25°C
• Boiling Point: 397.4°Cat760mmHg
• Flash Point: 194.1°C
• Density: 1.169g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 233.084063974
• Heavy Atom Count: 18
• Complexity: 362

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=C(C#N)C(=O)C2=CC=CC=C2
• Isomeric SMILES: C1=CC=C(C=C1)/C=C(\C#N)/C(=O)C2=CC=CC=C2

Technology Process of (E)-2-benzoyl-3-phenylprop-2-enenitrile

There total 9 articles about (E)-2-benzoyl-3-phenylprop-2-enenitrile 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: 94.0%

Benzoylacetonitrile (614-16-4) + benzaldehyde (100-52-7) → (E)-2-Benzoyl-3-phenyl-acrylonitrile (20413-05-2,101220-34-2,101220-25-1)

Guidance literature:

With piperidine; propionic acid; In benzene; for 2h; Heating;

DOI:10.1002/jhet.5570350113

Reference yield: 77.0%

Benzoylacetonitrile (614-16-4) + benzaldehyde (100-52-7) → 2-benzoyl-3-phenylacrylonitrile (20413-05-2)

Guidance literature:

With piperidine; In ethanol; for 12h; Inert atmosphere; Reflux;

Reference yield: 70.0%

2-benzyl-3-(phenyl)-3-oxopropanenitrile (35572-06-6) → (E)-2-Benzoyl-3-phenyl-acrylonitrile (20413-05-2,101220-34-2,101220-25-1)

Guidance literature:

With 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione; In water; dimethyl sulfoxide; at 20 ℃; for 2h;

DOI:10.1002/ejoc.201402007

upstream raw materials:

5-phenyl-3-isoxazolecarboxylic acid

benzaldehyde

Benzoylacetonitrile

N-benzylidenephenylsulfonamide

Downstream raw materials:

3-phenyl-isoxazol-5-ylamine

Benzaldoxime

3⁽⁵⁾-phenylpyrazol-5⁽³⁾-amine

benzaldehyde benzylidenehydrazone