Ethyl phenanthrene-9-carboxylate , CAS No.4895-92-5

CAS: 4895-92-5 Cat. No.: E1279821 Formule: C₁₇H₁₄O₂ Poids moléculaire: 250.29

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Spécifications

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Noms et identifiants

Sourires canoniques

CCOC(=O)C1=CC2=CC=CC=C2C3=CC=CC=C31

IUPAC Name

ethyl phenanthrene-9-carboxylate

InChIKey

ARHQZWZBFKDLTQ-UHFFFAOYSA-N

INCHI

1S/C17H14O2/c1-2-19-17(18)16-11-12-7-3-4-8-13(12)14-9-5-6-10-15(14)16/h3-11H,2H2,1H3

Poids moléculaire

250.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Naphthalenecarboxylic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - 2-naphthalenecarboxylic acid or derivatives - 1-naphthalenecarboxylic acid or derivatives - 2-naphthalenecarboxylic acid - Naphthalene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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: 250.290 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 250.099 Da
• Monoisotopic Mass: 250.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 325.000
• 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