Ethyl Cyanoethylphenylacetate - ≥98% , CAS No.718-71-8

CAS: 718-71-8 Cat. No.: E345355 Molecular Weight: 217.27 EC Number: 700-275-3

GRADE & PURITY ≥98%

Synonyms

ethyl 2-cyano-2-phenylbutanoate | Ethyl 2-Phenyl-2-Cyanobutylate | ETHYL CYANOETHYLPHENYLACETATE | VCJAUIYSQAXNGB-UHFFFAOYSA-N | SCHEMBL9214363 | DS-18350 | Ethylphenylcyano-acetic acid ethyl ester | Ethyl-2-phenyl-2-cyanobutylate | J-522816 | NCIOpen2_00

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ethyl 2-cyano-2-phenylbutanoate | Ethyl 2-Phenyl-2-Cyanobutylate | ETHYL CYANOETHYLPHENYLACETATE | VCJAUIYSQAXNGB-UHFFFAOYSA-N | SCHEMBL9214363 | DS-18350 | Ethylphenylcyano-acetic acid ethyl ester | Ethyl-2-phenyl-2-cyanobutylate | J-522816 | NCIOpen2_00

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504758104
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758104
• Canonical Smiles: CCC(C#N)(C1=CC=CC=C1)C(=O)OCC
• IUPAC Name: ethyl 2-cyano-2-phenylbutanoate
• InChIKey: VCJAUIYSQAXNGB-UHFFFAOYSA-N
• INCHI: 1S/C13H15NO2/c1-3-13(10-14,12(15)16-4-2)11-8-6-5-7-9-11/h5-9H,3-4H2,1-2H3
• Isomeric SMILES: CCC(C#N)(C1=CC=CC=C1)C(=O)OCC
• Molecular Weight: 217.27
• Reaxy-Rn: 6274709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6274709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Fatty acid esters Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Chloroform, Dichloromethane, Ether, Ethyl Acetate and Methanol
• Molecular Weight: 217.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 217.11 Da
• Monoisotopic Mass: 217.11 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 286.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1