Methyl 2-benzyl-2-cyano-3-phenylpropanoate

Base Information

• Chemical Name: Methyl 2-benzyl-2-cyano-3-phenylpropanoate
• CAS No.: 42550-72-1
• Molecular Formula: C18H17 N O2
• Molecular Weight: 279.338
• DSSTox Substance ID: DTXSID50369614
• Wikidata: Q82156811
• Mol file: 42550-72-1.mol

Synonyms:methyl 2-benzyl-2-cyano-3-phenylpropanoate;42550-72-1;Maybridge3_005491;4-ISOPROPYLCINNAMICACID;SCHEMBL9555278;DTXSID50369614;HMS1446J13;CCG-52233;MFCD01314310;AKOS005071301;IDI1_016878;methyl 2-benzyl-2-cyano-3-phenylpropionate;FT-0680736;9R-0037;J-521951;SR-01000641479-1;2-benzyl-2-cyano-3-phenyl-propionic acid methyl ester;BRD-K69956163-001-01-7

Chemical Property of Methyl 2-benzyl-2-cyano-3-phenylpropanoate

Chemical Property:

• Vapor Pressure: 3.85E-08mmHg at 25°C
• Melting Point: 57-60oC
• Boiling Point: 445.7°C at 760 mmHg
• Flash Point: 221°C
• PSA: 50.09000
• Density: 1.135g/cm³
• LogP: 3.15478
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 279.125928785
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

98%Min ^*data from raw suppliers

Methyl 2-benzyl-2-cyano-3-phenylpropanoate >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C(CC1=CC=CC=C1)(CC2=CC=CC=C2)C#N

Technology Process of Methyl 2-benzyl-2-cyano-3-phenylpropanoate

There total 6 articles about Methyl 2-benzyl-2-cyano-3-phenylpropanoate 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%

benzyl bromide (100-39-0) + methyl 2-cyanoacetate (105-34-0) → methyl 2-benzyl-2-cyano-3-phenylpropionate (42550-72-1)

Guidance literature:

methyl 2-cyanoacetate; With sodium methylate; In methanol; at 20 ℃;

benzyl bromide; In methanol; Reflux;

DOI:10.1021/jm901052r

Reference yield: 92.0%

benzyl chloride (100-44-7) + methyl 2-cyanoacetate (105-34-0) → methyl 2-benzyl-2-cyano-3-phenylpropionate (42550-72-1)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 20 ℃; for 4h;

DOI:10.1107/S0108270106032689

Reference yield:

sodium methylate (124-41-4) + benzyl chloride (100-44-7) + ethyl 2-cyanoacetate (105-56-6) → methyl 2-benzyl-2-cyano-3-phenylpropionate (42550-72-1)

Guidance literature:

With methanol; at 20 ℃;

upstream raw materials:

1-cyano-2,2-bis(methoxy)ethylene

benzyl bromide

sodium methylate

benzyl chloride

Downstream raw materials:

2-benzyl-3-phenylpropionitrile

(E)-2-benzyl-3-phenylacrylonitrile

(Z)-2-benzyl-3-phenyl-acrylonitrile

C₂₃H₂₉NO₄