PCB 4 - ≥98% , CAS No.13029-08-8

CAS: 13029-08-8 Cat. No.: P140842 Molecular Weight: 223.1 Beilstein Registry Number: 974158 EC Number: 630-493-3

GRADE & PURITY ≥98%

Synonyms

2,2'-Dichlorobiphenyl|13029-08-8|1,1'-Biphenyl, 2,2'-dichloro-|o,o'-Dichlorobiphenyl|2,2'-Dichlorodiphenyl|1-chloro-2-(2-chlorophenyl)benzene|Biphenyl, 2,2'-dichloro-|PCB 4|2,2'-DICHLORO-1,1'-BIPHENYL|2,2'-Dichlorbiphenyl|NSC 59902|DTXSID4044533|UNII-1433

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2, 2'-Dichlorobiphenyl | 13029-08-8 | 1, 1'-Biphenyl, 2, 2'-dichloro- | o, o'-Dichlorobiphenyl | 2, 2'-Dichlorodiphenyl | 1-chloro-2-(2-chlorophenyl)benzene | Biphenyl, 2, 2'-dichloro- | PCB 4 | 2, 2'-DICHLORO-1, 1'-BIPHENYL | 2, 2'-Dichlorbiphenyl | NSC 59902 | DTXSID4044533 | UNII-1433

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504753311
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753311
• Canonical Smiles: C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl
• IUPAC Name: 1-chloro-2-(2-chlorophenyl)benzene
• InChIKey: JAYCNKDKIKZTAF-UHFFFAOYSA-N
• INCHI: 1S/C12H8Cl2/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=C2Cl)Cl
• UN Number: 2315
• Packing Group: II
• Molecular Weight: 223.1
• Beilstein: 974158
• Reaxy-Rn: 974158
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=974158&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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 223.090 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 222 Da
• Monoisotopic Mass: 222 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

References

1. Jingyi Zhao, Ai Zhang, Yinyin Zhang, Paul Héroux, Luxiang Zhu, Xiang Li, Pan Li, Yanan Liu.  (2023)  Remediation of polychlorinated biphenyls (PCBs) polluted soil using dielectric barrier discharge (DBD) plasma: Reactive nitrogen species (RNS) and produced dioxins.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.141632]

2. Yinhui Yi, Odoom Jibrael Kingsford, Mwenze Nkulu Fiston, Junjuan Qian, Zhenjiang Liu, Lirong Liu, Gangbing Zhu.  (2017)  Perylenetetracarboxylic acid noncovalently functionalizes carbon nanohorn nanohybrids for electrochemical sensing of 4,4′-diaminobiphenyl.  JOURNAL OF ELECTROANALYTICAL CHEMISTRY,      [PMID:] [10.1016/j.jelechem.2017.07.025]

3. Zhen Song, Huina Zhou, Zhenzhen Liu, Mengying Xia, Qianqian Lv, Yi Yuan, Minghua Lu.  (2025)  MOF-on-MOF derived nitrogen-doped carbon-graphitic carbon/carbon nanotubes as solid-phase microextraction coating for extraction of polychlorinated biphenyls.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114818]

4. Jie Chen, Jinyi Chen, Juan Zhang.  (2025)  Fabrication of versatile and robust hydrophobic sodium oleate-modified MOF as fiber for solid phase microextraction of polycyclic aromatic hydrocarbons.  TALANTA,      [PMID:40997442] [10.1016/j.talanta.2025.128898]

5. Yingying Liang, Hailin Liu, Lin Wang, Jing Zhao, Shunyi Li, Li Yi, Sijing Jiang, Zhenghui Lu, Guimin Zhang.  (2024)  A new yeast-based bioreporter for simple, sensitive, and cost-effective detection of dioxin-like compounds.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2024.136730]

6. 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]