Ethyl 3-(4-cyanophenyl)propanoate - ≥95% , CAS No.116460-89-0

CAS: 116460-89-0 Cat. No.: E1068795 Formula: C₁₂H₁₃NO₂ Peso molecolare: 203.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: CCOC(=O)CCC1=CC=C(C=C1)C#N
• IUPAC Name: ethyl 3-(4-cyanophenyl)propanoate
• InChIKey: HMUZQCWYRBYXOT-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-6H,2,7-8H2,1H3
• Peso molecolare: 203.240

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Fatty acid esters Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Carbonyl group - Organic nitrogen compound - Cyanide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 203.240 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 246.000
• 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