2,2',3,4,4',5,5'-Heptachlorobiphenyl - 100 ug/mL in n-Hexane , CAS No.35065-29-3

CAS: 35065-29-3 Cat. No.: P758673 Molecular Weight: 395.32 Beilstein Registry Number: 2509255 EC Number: 621-378-9

GRADE & PURITY 100 ug/mL in n-Hexane

Synonyms

2,2',3,4,4',5,5'-PCB | PCB 180

Storage

Store at 2-8°C

Shipped In

Wet ice,FedEx DG Service

Specifications

Synonyms

2, 2', 3, 4, 4', 5, 5'-PCB | PCB 180

Specifications & Purity

100 ug/mL in n-Hexane

Storage

Store at 2-8°C

Shipped In

Wet ice, FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
• InChIKey: WBHQEUPUMONIKF-UHFFFAOYSA-N
• INCHI: 1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
• Isomeric SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl
• WGK Germany: 2
• UN Number: 2315
• Packing Group: II
• Molecular Weight: 395.32
• Beilstein: 2509255
• Reaxy-Rn: 2509255
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2509255&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: 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: 395.300 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 393.802 Da
• Monoisotopic Mass: 391.805 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 312.000
• 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. Dandan Li, Jun Zhu, Man Wang, Wentao Bi, Xiaohua Huang, David Da Yong Chen.  (2017)  Extraction of trace polychlorinated biphenyls in environmental waters by well-dispersed velvet-like magnetic carbon nitride nanocomposites.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:28249718] [10.1016/j.chroma.2017.02.048]