2,2',4,4',5,5'-Hexabromobiphenyl , CAS No.59080-40-9

CAS: 59080-40-9 Cat. No.: H1045533 EC Number: 690-237-1 PubChem CID: 42948

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Storage

Room temperature

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Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br
• IUPAC Name: 1,2,4-tribromo-5-(2,4,5-tribromophenyl)benzene
• InChIKey: HMBBJSKXDBUNNT-UHFFFAOYSA-N
• INCHI: 1S/C12H4Br6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
• Isomeric SMILES: C1=C(C(=CC(=C1Br)Br)Br)C2=CC(=C(C=C2Br)Br)Br
• Alternate CAS: 59080-40-9,67774-32-7
• PubChem CID: 42948
• MeSH Entry Terms: 2,2',4,4',5,5'-hexabromobiphenyl;2,4,5,2',4',5'-hexabromobiphenyl;245-HBB;345-HBB;PBB 153;PBB-153;PBB153

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polybrominated biphenyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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

• Molecular Weight: 627.600 g/mol
• XLogP3: 7.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 627.535 Da
• Monoisotopic Mass: 621.541 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 258.000
• 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