3,3',4,4'-Tetrachlorobiphenyl - analytical standard , CAS No.32598-13-3

CAS: 32598-13-3 Cat. No.: P115151 Molecular Weight: 291.99 Beilstein Registry Number: 2051251 EC Number: 634-804-3

GRADE & PURITY Analytical standard

Synonyms

3,3',4,4'-Tetrachloro(14C-U)biphenyl | 3,3',4,4'-tetrachlorobinphenyl | PCB 77 | 1,1'-Biphenyl, 3,3',4,4'-tetrachloro-, labeled with carbon-14 | SCHEMBL137915 | 4-CB | 1,2-dichloro-4-(3,4-dichlorophenyl)benzene | AKOS015903432 | CHEBI:1367 | CCRIS 8592 |

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

3, 3', 4, 4'-Tetrachloro(14C-U)biphenyl | 3, 3', 4, 4'-tetrachlorobinphenyl | PCB 77 | 1, 1'-Biphenyl, 3, 3', 4, 4'-tetrachloro-, labeled with carbon-14 | SCHEMBL137915 | 4-CB | 1, 2-dichloro-4-(3, 4-dichlorophenyl)benzene | AKOS015903432 | CHEBI:1367 | CCRIS 8592 |

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528757789
• Canonical Smiles: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2-dichloro-4-(3,4-dichlorophenyl)benzene
• InChIKey: UQMGJOKDKOLIDP-UHFFFAOYSA-N
• INCHI: 1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
• Isomeric SMILES: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
• Molecular Weight: 291.99
• Beilstein: 2051251
• Reaxy-Rn: 2051251
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2051251&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Dichlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
• External Descriptors: Non-ortho (coplanar) PCBs

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

Associated Targets(Human)

AHR Tclin Aryl hydrocarbon receptor (1 Activities)

Discover Target: AHR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): >100°C
• Molecular Weight: 292.000 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 291.919 Da
• Monoisotopic Mass: 289.922 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 209.000
• 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

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12. Lin Yuan, Qiang Fu, Maojuan Zhou, Yunqian Ma, Lihua Zang, Yingjian Qin, Dandan Ji, Fengshan Zhang.  (2021)  Highly sensitive and selective detection of PCB 77 using an aptamer-catalytic hairpin assembly in an aquatic environment.  RSC Advances,  11  (10): (5506-5511).  [PMID:35423071] [10.1039/D0RA10285G]

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