Benzeneacetic acid, 4-cyano-a-oxo-, ethyl ester


Chemical Name: Benzeneacetic acid, 4-cyano-a-oxo-, ethyl ester
CAS Number: 302912-31-8
Product Number: AG002ZI9(AGN-PC-0R5NFJ)
Synonyms:
MDL No:
Molecular Formula: C11H9NO3
Molecular Weight: 203.1941

Identification/Properties


Properties
BP:
350.3°C at 760 mmHg
Storage:
Keep in dry area;Room Temperature;
Form:
Solid
Refractive Index:
n20/D 1.537(lit.)
Computed Properties
Molecular Weight:
203.197g/mol
XLogP3:
1.7
Hydrogen Bond Donor Count:
0
Hydrogen Bond Acceptor Count:
4
Rotatable Bond Count:
4
Exact Mass:
203.058g/mol
Monoisotopic Mass:
203.058g/mol
Topological Polar Surface Area:
67.2A^2
Heavy Atom Count:
15
Formal Charge:
0
Complexity:
294
Isotope Atom Count:
0
Defined Atom Stereocenter Count:
0
Undefined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Covalently-Bonded Unit Count:
1
Compound Is Canonicalized:
Yes

Safety Information


NMR Spectrum


Other Analytical Data


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Chemical Structure



Ethyl 2-(4-cyanophenyl)-2-oxoacetate, also known as $name$, is a versatile compound that finds extensive application in chemical synthesis. This compound serves as a key building block in the creation of various pharmaceuticals, agrochemicals, and specialty chemicals due to its unique structural features and reactivity.In chemical synthesis, Ethyl 2-(4-cyanophenyl)-2-oxoacetate is commonly employed in the preparation of heterocyclic compounds and complex organic molecules. Its alpha-ketoester moiety makes it a potent precursor for the synthesis of pyrroles, pyrazoles, and other nitrogen-containing heterocycles through diverse cyclization reactions. Additionally, the cyano group present in the molecule offers a versatile handle for further functionalization, enabling the introduction of various substituents to tailor the properties of the final products.Furthermore, Ethyl 2-(4-cyanophenyl)-2-oxoacetate serves as a valuable intermediate in the synthesis of active pharmaceutical ingredients (APIs) and fine chemicals. Its ability to undergo diverse chemical transformations, such as reduction, acylation, and cyclization, allows for the rapid construction of molecular scaffolds with complex three-dimensional structures. This feature makes it an indispensable tool in medicinal chemistry and drug discovery efforts.Overall, the strategic placement of functional groups in Ethyl 2-(4-cyanophenyl)-2-oxoacetate enables chemists to access a wide array of chemical reactions and functional group interconversions, making it a crucial component in modern organic synthesis strategies.