Ethyl anthracene-9-carboxylate - ≥97% , CAS No.1754-54-7

CAS: 1754-54-7 Cat. No.: E1039303 Fórmula: C₁₇H₁₄O₂ Peso molecular: 250.290

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)C1=C2C=CC=CC2=CC3=CC=CC=C31
• IUPAC Name: ethyl anthracene-9-carboxylate
• InChIKey: HAIGJDFIKOFIAB-UHFFFAOYSA-N
• INCHI: 1S/C17H14O2/c1-2-19-17(18)16-14-9-5-3-7-12(14)11-13-8-4-6-10-15(13)16/h3-11H,2H2,1H3
• Peso molecular: 250.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Naphthalenecarboxylic acids and derivatives Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene carboxylic acid - 1-naphthalenecarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• 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: 250.290 g/mol
• XLogP3: 4.500
• 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: 303.000
• 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