Ethyl 4-(2-cyanophenyl)benzoate - ≥97% , CAS No.501427-88-9

CAS: 501427-88-9 Cat. No.: E1018466 Formule: C₁₆H₁₃NO₂ Poids moléculaire: 251.28 PubChem CID: 70700043

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2C#N
• IUPAC Name: ethyl 4-(2-cyanophenyl)benzoate
• InChIKey: TVVQJLZUDQSXEA-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO2/c1-2-19-16(18)13-9-7-12(8-10-13)15-6-4-3-5-14(15)11-17/h3-10H,2H2,1H3
• Isomères SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=CC=C2C#N
• PubChem CID: 70700043
• Poids moléculaire: 251.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Benzonitriles Carboxylic acid esters Nitriles Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzoate ester - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Carbonitrile - Nitrile - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 251.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 251.095 Da
• Monoisotopic Mass: 251.095 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 349.000
• 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