2,3,3',4,4',5'-Hexachlorobiphenyl - 100 ug/mL in Isooctane , CAS No.69782-90-7

CAS: 69782-90-7 Cat. No.: H128969 Molecular Weight: 360.88 EC Number: 690-279-0

GRADE & PURITY 100 ug/mL in Isooctane

Synonyms

1,1'-Biphenyl, 2,3,3',4,4',5'-hexachloro- | CHEBI:81523 | 2,3,3',4,4',5'-Hexachloro-1,1'-biphenyl # | UNII-NX9G1C1FTV | 2,3,3',4,4',5'-HEXACHLOROBIPHENYL | CB 157 | PCB No. 157 10 microg/mL in Isooctane | 1,1'-Biphenyl,2,3,3',4,4',5'-hexachloro- | NX9G1C1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1, 1'-Biphenyl, 2, 3, 3', 4, 4', 5'-hexachloro- | CHEBI:81523 | 2, 3, 3', 4, 4', 5'-Hexachloro-1, 1'-biphenyl # | UNII-NX9G1C1FTV | 2, 3, 3', 4, 4', 5'-HEXACHLOROBIPHENYL | CB 157 | PCB No. 157 10 microg/mL in Isooctane | 1, 1'-Biphenyl, 2, 3, 3', 4, 4', 5'-hexachloro- | NX9G1C1

Specifications & Purity

100 ug/mL in Isooctane

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3-trichloro-4-(3,4,5-trichlorophenyl)benzene
• InChIKey: YTWXDQVNPCIEOX-UHFFFAOYSA-N
• INCHI: 1S/C12H4Cl6/c13-7-2-1-6(10(16)12(7)18)5-3-8(14)11(17)9(15)4-5/h1-4H
• Isomeric SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl)Cl
• Molecular Weight: 360.88
• Reaxy-Rn: 5873405
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5873405&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: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - 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: Mono-ortho 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 360.900 g/mol
• XLogP3: 7.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 359.841 Da
• Monoisotopic Mass: 357.844 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 274.000
• 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. Yuying He, Luyao Liu, Qianqian Fu, Jianping Ge.  (2022)  Precise Assembly of Highly Crystalline Colloidal Photonic Crystals inside the Polyester Yarns: A Spray Coating Synthesis for Breathable and Durable Fabrics with Saturated Structural Colors.  ADVANCED FUNCTIONAL MATERIALS,  32  (24): (2200330).  [PMID:] [10.1002/adfm.202200330]

2. Chuan Wang, Xi Lin, Christian G. Schäfer, Stefan Hirsemann, Jianping Ge.  (2020)  Spray Synthesis of Photonic Crystal Based Automotive Coatings with Bright and Angular-Dependent Structural Colors.  ADVANCED FUNCTIONAL MATERIALS,  31  (9): (2008601).  [PMID:] [10.1002/adfm.202008601]

3. Hangjun Zhang, Xiaojun Jiang, Liping Lu, Wenfeng Xiao.  (2015)  Biodegradation of polychlorinated biphenyls (PCBs) by the novel identified cyanobacterium Anabaena PD-1.  PLoS One,  10  (7): (e0131450).  [PMID:26177203] [10.1371/journal.pone.0131450]