6-Acetoxybenzo[a]pyrene , CAS No.53555-67-2

CAS: 53555-67-2 Cat. No.: A1245265 Summenformel: C₂₂H₁₄O₂ Molekulargewicht: 310.3

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Namen und Kennungen

Kanonisches Lächeln

CC(=O)OC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C51

IUPAC Name

benzo[b]pyren-6-yl acetate

InChIKey

PSUANBYSDSSXCT-UHFFFAOYSA-N

INCHI

1S/C22H14O2/c1-13(23)24-22-18-8-3-2-7-16(18)17-11-9-14-5-4-6-15-10-12-19(22)21(17)20(14)15/h2-12H,1H3

Molekulargewicht

310.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Pyrenes
      • Subclass Benzopyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Pyrenes
• Subclass: Benzopyrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzopyrenes
• Alternative Parents: Chrysenes Phenanthrols Anthracenes Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzo-a-pyrene - Chrysene - Phenanthrol - Phenanthrene - Anthracene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 310.300 g/mol
• XLogP3: 6.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 310.099 Da
• Monoisotopic Mass: 310.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 500.000
• 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