Hexabromobenzene - analytical standard , CAS No.87-82-1

CAS: 87-82-1 Cat. No.: H114689 分子式: C₆Br₆ 分子量: 551.49 Beilstein Registry Number: 1912586 EC番号: 201-773-9

GRADE & PURITY Analytical standard

Synonyms

HEXABROMOBENZENE [HSDB] | PLASAFETY HBB | Perbromobenzene | HXBBZ | NSC 113975 | NCGC00164035-01 | LS-13109 | FT-0626943 | UNII-T01859XWIR | DTXCID404128 | 1,2,3,4,5,6-Hexabromobenzene | H0363 | HEXABROMOBENZENE | AI3-60220 | Hexabromobenzene, PESTANAL(R)

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

HEXABROMOBENZENE [HSDB] | PLASAFETY HBB | Perbromobenzene | HXBBZ | NSC 113975 | NCGC00164035-01 | LS-13109 | FT-0626943 | UNII-T01859XWIR | DTXCID404128 | 1,2,3,4,5,6-Hexabromobenzene | H0363 | HEXABROMOBENZENE | AI3-60220 | Hexabromobenzene, PESTANAL(R)

仕様と純度

analytical standard

保管条件

Room temperature

入荷

Normal

等級

分析用標準物質

名前と識別子

• カノニカル・スマイル: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
• IUPAC Name: 1,2,3,4,5,6-hexabromobenzene
• InChIKey: CAYGQBVSOZLICD-UHFFFAOYSA-N
• INCHI: 1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9
• 異性体SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br
• WGKドイツ: 3
• UN番号: 3077
• 包装グループ: III
• 分子量: 551.49
• Beilstein: 1912586
• Reaxy-Rn: 1912586
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1912586&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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

関連ターゲット（人間）

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Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 融点（°C）: >300°C
• 分子量: 551.500 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 551.504 Da
• Monoisotopic Mass: 545.51 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 104.000
• 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