Methyl 2-cyano-2-phenylbutanoate

Base Information

• Chemical Name: Methyl 2-cyano-2-phenylbutanoate
• CAS No.: 24131-07-5
• Molecular Formula: C12H13 N O2
• Molecular Weight: 203.241
• Hs Code.: 2926909090
• European Community (EC) Number: 607-327-3
• DSSTox Substance ID: DTXSID70459420
• Mol file: 24131-07-5.mol

Synonyms:24131-07-5;methyl 2-cyano-2-phenylbutanoate;2-CYANO-2-PHENYLBUTANOIC ACID METHYL ESTER;EC 607-327-3;2-phenyl-2-ethyl-2-cyanoacetic acid methyl ester;Benzeneacetic acid, a-cyano-a-ethyl-, methyl ester;Methyl 2-cyano-2-phenyl-butanoate;DTXSID70459420;2-Cyano-2-phenyl butyric acid methyl ester;FT-0693522;A817110;alpha-Cyano-alpha-phenyl butyric acid methyl ester

Chemical Property of Methyl 2-cyano-2-phenylbutanoate

Chemical Property:

• Boiling Point: 180-192 °C(Press: 17 Torr)
• PSA: 50.09000
• Density: 1.092±0.06 g/cm3(Predicted)
• LogP: 2.03098
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 203.094628657
• Heavy Atom Count: 15
• Complexity: 273

Purity/Quality:

99.9% ^*data from raw suppliers

2-CYANO-2-PHENYL BUTYRIC ACID METHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 2-cyano-2-phenylbutanoate

There total 3 articles about Methyl 2-cyano-2-phenylbutanoate 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: 84.0%

methyl 2-cyanobutanoate (53692-87-8) + Diphenyliodonium triflate (66003-76-7) → methyl 2-cyano-2-phenylbutanoate (24131-07-5)

Guidance literature:

methyl 2-cyanobutanoate; With potassium tert-butylate; In dichloromethane; at 0 ℃; for 0.0833333h; Inert atmosphere;

Diphenyliodonium triflate; In dichloromethane; at 0 ℃; for 0.75h; Inert atmosphere;

DOI:10.1002/adsc.201501013

Reference yield:

methyl chloroformate (79-22-1) → methyl 2-cyano-2-phenylbutanoate (24131-07-5)

Guidance literature:

With diethyl ether;

Reference yield:

2-phenyl-butyronitrile; sodium compound (33739-63-8) + methyl chloroformate (79-22-1) → methyl 2-cyano-2-phenylbutanoate (24131-07-5)

Guidance literature:

upstream raw materials:

2-phenyl-butyronitrile; sodium compound

methyl chloroformate

methyl 2-cyanobutanoate

Diphenyliodonium triflate

Downstream raw materials:

2-phenylbutanenitrile

4-cyano-4-phenylhexanoic acid

Glutethimide

Refernces