4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile

Base Information

• Chemical Name: 4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile
• CAS No.: 3695-93-0
• Molecular Formula: C₁₅H₁₀ClN
• Molecular Weight: 239.704
• DSSTox Substance ID: DTXSID601243087
• Mol file: 3695-93-0.mol

Synonyms:(E)-ALPHA-(4-CHLOROPHENYL)CINNAMONITRILE;C15-H10-Cl-N;NCIOpen2_005532;NCIOpen2_005654;DTXSID601243087;AKOS030230977;FT-0604948;FT-0621695;4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile

Chemical Property of 4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile

Chemical Property:

• Vapor Pressure: 1.23E-05mmHg at 25°C
• Melting Point: 113-117 °C(lit.)
• Refractive Index: 1.645
• Boiling Point: 369 °C at 760 mmHg
• Flash Point: 150.7 °C
• PSA: 23.79000
• Density: 1.211 g/cm³
• LogP: 4.40418
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 239.0501770
• Heavy Atom Count: 17
• Complexity: 311

Purity/Quality:

99% ^*data from raw suppliers

ALPHA-(4-CHLOROPHENYL)CINNAMONITRILE AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 41-42/43
• Safety Statements: 22-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)Cl

Technology Process of 4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile

There total 7 articles about 4-Chloro-alpha-(phenylmethylene)benzeneacetonitrile 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: 95.0%

benzaldehyde (100-52-7) + p-chlorobenzyl cyanide (140-53-4) → α-(p-chlorophenyl)-β-phenylacrylonitrile (6269-09-6,16610-81-4,3695-93-0)

Guidance literature:

With sodium methylate; In methanol; Inert atmosphere; Reflux;

DOI:10.3184/174751917X15105690662863

Reference yield: 83.0%

3-chloro-benzeneacetonitrile (1529-41-5) + benzaldehyde (100-52-7) → α-(p-chlorophenyl)-β-phenylacrylonitrile (6269-09-6,16610-81-4,3695-93-0)

Guidance literature:

With silica coated magnetite catalyst; In water; at 20 ℃; for 5h;

Reference yield:

1-Chloro-4-(chloromethyl)benzene (104-83-6) → α-(p-chlorophenyl)-β-phenylacrylonitrile (6269-09-6,16610-81-4,3695-93-0)

Guidance literature:

Multi-step reaction with 2 steps

1: alcohol; water

2: alcohol; alkali

With ethanol; water;

upstream raw materials:

sodium ethanolate

benzaldehyde

p-chlorobenzyl cyanide

1-Chloro-4-(chloromethyl)benzene

Downstream raw materials:

2-(4-chlorophenyl)-3-phenylpropanenitrile

2-(4-chlorophenyl)-3-phenylsuccinonitrile

3-(4-chlorophenyl)-4-phenyl-1H-pyrrole

ethyl 4-(4-chlorophenyl)-3-phenyl-1H-pyrrole-2-carboxylate

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