Fenilcianoacetato di etile - ≥95%(GC) , CAS No.4553-07-5

CAS: 4553-07-5 Cat. No.: E156543 Formula: C₁₁H₁₁NO₂ Peso molecolare: 189.21 Beilstein Registry Number: 9854 Numero EC: 224-921-4

GRADE & PURITY ≥95%(GC)

Synonyms

Acido benzeneacetico, .alfa.-ciano-, estere etilico | Etile alfa-cianofenilacetato | SCHEMBL502194 | AI3-05831 | Acido fenilcianoacetico estere etilico | Acido benzeneacetico, alfa-ciano-, estere etilico | Etile-2-fenilcianoacetato | SCHEMBL138245 | (R)-2

Storage

Room temperature

Shipped In

Normale

Specifications

Sinonimi

Acido benzeneacetico, .alfa.-ciano-, estere etilico | Etile alfa-cianofenilacetato | SCHEMBL502194 | AI3-05831 | Acido fenilcianoacetico estere etilico | Acido benzeneacetico, alfa-ciano-, estere etilico | Etile-2-fenilcianoacetato | SCHEMBL138245 | (R)-2

Specifiche e purezza

≥95%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥95%(GC)

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)C(C#N)C1=CC=CC=C1
• IUPAC Name: ethyl 2-cyano-2-phenylacetate
• InChIKey: SXIRJEDGTAKGKU-UHFFFAOYSA-N
• INCHI: 1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
• Isomeri SMILES: CCOC(=O)C(C#N)C1=CC=CC=C1
• Peso molecolare: 189.21
• Beilstein: 9854
• Reaxy-Rn: 611232
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=611232&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: ethyl ester - alpha-substituted cyanoacetate ester

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

Proprietà chimiche e fisiche

• Sensibilità: Hygroscopic
• Indice di rifrazione: 1.51
• Punto di ebollizione (°C): 275°C(lit.)
• Peso molecolare: 189.210 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 189.079 Da
• Monoisotopic Mass: 189.079 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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