2,2′-Dibromobiphenyl - ≥99% , CAS No.13029-09-9

CAS: 13029-09-9 Cat. No.: D398244 Formula: C₁₂H₈Br₂ Molecular Weight: 312 EC Number: 625-732-3

GRADE & PURITY ≥99%

Synonyms

AC-28773 | 2,2/'-Dibromobiphenyl | AKOS004910067 | InChI=1/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8 | 1-bromo-2-(2-bromophenyl)benzene | 2,2'-Dibromo-1,1'-biphenyl | 2,2''''-Dibromo-Biphenyl | 2,2'-Dibromobiphenyl | 2,2'-Dibromo-biphenyl | 2,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-28773 | 2,2/'-Dibromobiphenyl | AKOS004910067 | InChI=1/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8 | 1-bromo-2-(2-bromophenyl)benzene | 2,2'-Dibromo-1,1'-biphenyl | 2,2''''-Dibromo-Biphenyl | 2,2'-Dibromobiphenyl | 2,2'-Dibromo-biphenyl | 2,

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

504755645

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755645

Canonical Smiles

C1=CC=C(C(=C1)C2=CC=CC=C2Br)Br

IUPAC Name

1-bromo-2-(2-bromophenyl)benzene

InChIKey

DRKHIWKXLZCAKP-UHFFFAOYSA-N

INCHI

1S/C12H8Br2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H

Isomeric SMILES

C1=CC=C(C(=C1)C2=CC=CC=C2Br)Br

WGK Germany

3

UN Number

3077

Packing Group

III

Molecular Weight

312

Reaxy-Rn

2047232

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2047232&ln=

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in toluene
• Melt Point(°C): 78-82°C
• Molecular Weight: 312.000 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 311.897 Da
• Monoisotopic Mass: 309.899 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 161.000
• 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