2-Bromophenanthrene-9,10-dione , CAS No.53622-33-6

CAS: 53622-33-6 Cat. No.: B669183 Summenformel: C₁₄H₇BrO₂ Molekulargewicht: 287.11 PubChem CID: 12678912

Synonyms

2-Bromophenanthrene-9,10-dione|2-BroMo-9,10-phenanthrenequinone|2-Bromo-9,10-phenanthrenedione|9,10-Phenanthrenedione, 2-bromo-|2-Bromo-phenanthrene-9,10-dione|2-bromo-9,10-dihydrophenanthrene-9,10-dione

Storage

Room temperature

Spezifikationen

Synonyme

2-Bromophenanthrene-9,10-dione | 2-BroMo-9,10-phenanthrenequinone | 2-Bromo-9,10-phenanthrenedione | 9,10-Phenanthrenedione, 2-bromo- | 2-Bromo-phenanthrene-9,10-dione | 2-bromo-9,10-dihydrophenanthrene-9,10-dione

Storage

Room temperature

Produkteigenschaften

ALogP

3.2

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C(=C1)C3=C(C=C(C=C3)Br)C(=O)C2=O

IUPAC Name

2-bromophenanthrene-9,10-dione

InChIKey

DSHTXZUCUCBRAF-UHFFFAOYSA-N

INCHI

1S/C14H7BrO2/c15-8-5-6-10-9-3-1-2-4-11(9)13(16)14(17)12(10)7-8/h1-7H

Isomere SMILES

C1=CC=C2C(=C1)C3=C(C=C(C=C3)Br)C(=O)C2=O

PubChem CID

12678912

Molekulargewicht

287.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenanthrenes and derivatives
      • Subclass Phenanthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenanthrenes and derivatives
• Subclass: Phenanthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthraquinones
• Alternative Parents: Hydrophenanthrenes Naphthalenes O-quinones Aryl ketones Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthraquinone - Hydrophenanthrene - Naphthalene - Aryl ketone - Quinone - O-quinone - Aryl bromide - Aryl halide - Ketone - Organobromide - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenanthraquinones. These are phenanthrene derivatives containing two ketone groups at position C9 and C10, respectively.
• 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 287.110 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 285.963 Da
• Monoisotopic Mass: 285.963 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 352.000
• 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