Allyl cyanoacetate

Base Information

• Chemical Name: Allyl cyanoacetate
• CAS No.: 13361-32-5
• Molecular Formula: C6H7NO2
• Molecular Weight: 125.127
• Hs Code.: 2926 90 70
• European Community (EC) Number: 236-423-4
• UNII: 6A64N945D8
• DSSTox Substance ID: DTXSID1065425
• Nikkaji Number: J24.726J
• Wikidata: Q65224677
• Mol file: 13361-32-5.mol

Synonyms:Allyl cyanoacetate;13361-32-5;allyl 2-cyanoacetate;Cyanoacetic Acid Allyl Ester;Acetic acid, cyano-, 2-propenyl ester;prop-2-enyl 2-cyanoacetate;Cyanoacetic acid, allyl ester;ALLYLCYANOACETATE;EINECS 236-423-4;BRN 1905818;prop-2-en-1-yl 2-cyanoacetate;MFCD00013817;6A64N945D8;ACETIC ACID, CYANO-, ALLYL ESTER;Acetic acid, 2-cyano-, 2-propen-1-yl ester;EC 236-423-4;Allylcynterol;Allyl cyanoacetate, 98%;cyanoacetic acid allylester;SCHEMBL338964;DTXSID1065425;UNII-6A64N945D8;AKOS000120678;BS-43808;SY032622;CS-0089685;FT-0636877;EN300-17162;D74895;J-006417;Z56896765;Allyl cyanoacetate, Lonza quality, >=99.0% (GC, KF)

Chemical Property of Allyl cyanoacetate

Chemical Property:

• Appearance/Colour: Liquid
• Vapor Pressure: 0.118mmHg at 25°C
• Melting Point: -40.0°C
• Refractive Index: n20/D 1.443(lit.)
• Boiling Point: 219.6 °C at 760 mmHg
• PKA: 3.79±0.10(Predicted)
• Flash Point: 96.3 °C
• PSA: 50.09000
• Density: 1.046 g/cm³
• LogP: 0.62928
• Storage Temp.: Store below +30°C.
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 125.047678466
• Heavy Atom Count: 9
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

Allyl cyanoacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C=CCOC(=O)CC#N
• Uses: Allyl cyanoacetate is an intermediate for special adhesives. Product Data Sheet

Technology Process of Allyl cyanoacetate

There total 3 articles about Allyl cyanoacetate 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:

cyanoacetic acid (372-09-8) + allyl alcohol (107-18-6) → allyl cyanoacetate (13361-32-5)

Guidance literature:

at 19.9 ℃; Thermodynamic data; Kinetics; Rate constant; in the presence of p-toluenesulfonic acid, further temperatures;

Reference yield:

allyl alcohol (107-18-6) + ethyl 2-cyanoacetate (105-56-6) → allyl cyanoacetate (13361-32-5)

Guidance literature:

With ion-exchange resin + form>;

Reference yield:

→ allyl cyanoacetate (13361-32-5)

Guidance literature:

upstream raw materials:

cyanoacetic acid

allyl alcohol

ethyl 2-cyanoacetate

Downstream raw materials:

allyl tricyanoethylenecarboxylate

malononitrile

allyl 2-cyano-2-cyclohexylideneacetate

methyl benzylidenecyanoacetate

Refernces

• 1、 Wang, Qingmin,Sun, Huikai,Cao, Huanyan,Cheng, Muru,Huang, Runqiu. "Synthesis and herbicidal activity of 2-cyano-3-substituted-pyridinemethylaminoacrylates". . p. 5030 - 5035. Retrieved 2007/10/03.