6-Nitrochrysene - ≥95% , CAS No.7496-02-8

CAS: 7496-02-8 Cat. No.: N1063914 Peso molecular: 273.300 Número EC: 626-732-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)[N+](=O)[O-]
• IUPAC Name: 6-nitrochrysene
• InChIKey: UAWLTQJFZUYROA-UHFFFAOYSA-N
• INCHI: 1S/C18H11NO2/c20-19(21)18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H
• Peso molecular: 273.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenanthrenes and derivatives
      • Subclass Chrysenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenanthrenes and derivatives
• Subclass: Chrysenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chrysenes
• Alternative Parents: Nitronaphthalenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Chrysene - 1-nitronaphthalene - 2-nitronaphthalene - Naphthalene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chrysenes. These are compounds containing the polyaromatic chrysene moiety, which consists of a benzene ring fused to a phenanthrene ring system to form Benzo[a]phenanthrene.
• External Descriptors: carbopolycyclic compound

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

Propiedades químicas y físicas

• Peso molecular: 273.300 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 273.079 Da
• Monoisotopic Mass: 273.079 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 405.000
• 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