Ethyl 2-(3-cyanophenyl)-2-oxoacetate - ≥97% , CAS No.732249-89-7

CAS: 732249-89-7 Cat. No.: E1048988 Fórmula: C₁₁H₉NO₃ Peso molecular: 203.2 PubChem CID: 24722227

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥97%

Nomes e identificadores

Sorrisos canónicos

CCOC(=O)C(=O)C1=CC=CC(=C1)C#N

IUPAC Name

ethyl 2-(3-cyanophenyl)-2-oxoacetate

InChIKey

GECHQYJYTIZQSB-UHFFFAOYSA-N

INCHI

1S/C11H9NO3/c1-2-15-11(14)10(13)9-5-3-4-8(6-9)7-12/h3-6H,2H2,1H3

SMILES isoméricas

CCOC(=O)C(=O)C1=CC=CC(=C1)C#N

PubChem CID

24722227

Peso molecular

203.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Aryl ketones Alpha-keto acids and derivatives Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Benzoyl - Aryl ketone - Alpha-keto acid - Keto acid - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Cyanide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Propriedades químicas e físicas

• Peso molecular: 203.190 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1