3,4-Dioxymethylenebenzylidenephenylacetonitrile

Base Information

• Chemical Name: 3,4-Dioxymethylenebenzylidenephenylacetonitrile
• CAS No.: 6948-55-6
• Molecular Formula: C16H11NO2
• Molecular Weight: 249.264
• NSC Number: 638628,55787
• Mol file: 6948-55-6.mol

Synonyms:NSC55787;3,4-Dioxymethylenebenzylidenephenylacetonitrile;6948-55-6;NSC638628;NSC 55787;NSC 638628;3-(1,3-Benzodioxol-5-yl)-2-phenylacrylonitrile;HMS1690I09;NSC-55787;AKOS000605210;NSC-638628;3,4-Dioxymethylene-p-isopropylphenylacetonitrile;(Z)-3-(1,3-benzodioxol-5-yl)-2-phenyl-prop-2-enenitrile

Chemical Property of 3,4-Dioxymethylenebenzylidenephenylacetonitrile

Chemical Property:

• Vapor Pressure: 1.7E-06mmHg at 25°C
• Boiling Point: 396.5°C at 760 mmHg
• Flash Point: 147.4°C
• Density: 1.264g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 249.078978594
• Heavy Atom Count: 19
• Complexity: 389

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C=C(C#N)C3=CC=CC=C3
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)/C=C(\C#N)/C3=CC=CC=C3

Technology Process of 3,4-Dioxymethylenebenzylidenephenylacetonitrile

There total 3 articles about 3,4-Dioxymethylenebenzylidenephenylacetonitrile 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: 81.0%

piperonol (495-76-1) + phenylacetonitrile (140-29-4) → 3-benzo[1,3]dioxol-5-yl-2-phenyl-acrylonitrile (6948-55-6)

Guidance literature:

With C₃₀H₄₃ClCoN₂P₃⁽¹⁺⁾*Cl^(1-); sodium t-butanolate; In toluene; at 140 ℃; for 6h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.1c01553

Reference yield:

piperonal (120-57-0,30024-74-9) + phenylacetonitrile (140-29-4) → 3-benzo[1,3]dioxol-5-yl-2-phenyl-acrylonitrile (6948-55-6)

Guidance literature:

With sodium hydroxide; ethanol; 3.4-methylenedioxy-α-phenyl-cinnamic acid nitrile;

Reference yield:

→ 3-benzo[1,3]dioxol-5-yl-2-phenyl-acrylonitrile (6948-55-6)

Guidance literature:

Zur Bildung vgl.;

upstream raw materials:

piperonal

phenylacetonitrile

piperonol

Downstream raw materials:

(Z)-3-(3,4-methylenedioxyphenyl)-2-phenylprop-2-enoic acid

Refernces