3-Bromophenanthrene-9,10-dione - ≥97% , CAS No.13292-05-2

CAS: 13292-05-2 Cat. No.: B302400 Molecular Weight: 287.12 EC Number: 878-398-8

GRADE & PURITY ≥97%

Synonyms

OFVPOKPVPJPQAY-UHFFFAOYSA-N | SCHEMBL3948979 | 3-BROMO-9,10-DIHYDROPHENANTHRENE-9,10-DIONE | SY019522 | 3-Bromo-9,10-phenanthrenedione | MFCD18072876 | 3-bromophenanthrene-9,10-dione | 3-Bromo-9,10-phenanthrenequinone | AM10051 | AKOS016004667 | B6037 | D

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

OFVPOKPVPJPQAY-UHFFFAOYSA-N | SCHEMBL3948979 | 3-BROMO-9, 10-DIHYDROPHENANTHRENE-9, 10-DIONE | SY019522 | 3-Bromo-9, 10-phenanthrenedione | MFCD18072876 | 3-bromophenanthrene-9, 10-dione | 3-Bromo-9, 10-phenanthrenequinone | AM10051 | AKOS016004667 | B6037 | D

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196982
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196982
• Canonical Smiles: C1=CC=C2C(=C1)C3=C(C=CC(=C3)Br)C(=O)C2=O
• IUPAC Name: 3-bromophenanthrene-9,10-dione
• InChIKey: OFVPOKPVPJPQAY-UHFFFAOYSA-N
• INCHI: 1S/C14H7BrO2/c15-8-5-6-11-12(7-8)9-3-1-2-4-10(9)13(16)14(11)17/h1-7H
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C(C=CC(=C3)Br)C(=O)C2=O
• Molecular Weight: 287.12
• Reaxy-Rn: 1878102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1878102&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 446.8°C
• Melt Point(°C): 267-268°C
• Molecular Weight: 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

References

1. Di Li, Chuan Wang, Jiahui Hu, Wu Tang, Shan Jia, Meichen Guo, Cong Fan.  (2022)  Phenanthraquinone-based polymer organic cathodes for highly efficient Na-ion batteries.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.137745]