PCB No 29 - analytical standard , CAS No.15862-07-4

CAS: 15862-07-4 Cat. No.: P115143 Formula: C₁₂H₇Cl₃ Molecular Weight: 257.54 Beilstein Registry Number: 1961528 EC Number: 630-494-9

GRADE & PURITY Analytical standard

Synonyms

2,4,5-TRICHLOROBIPHENYL|15862-07-4|1,1'-Biphenyl, 2,4,5-trichloro-|Biphenyl, 2,4,5-trichloro-|1,2,4-trichloro-5-phenylbenzene|2,4,5-Trichloro-1,1'-biphenyl|UNII-V66M3S37YW|PCB 29|V66M3S37YW|DTXSID0073405|PCB No 29|1,1'-Biphenyl, 2,4,5-trichloro-; Biphenyl

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

2,4,5-TRICHLOROBIPHENYL | 15862-07-4 | 1,1'-Biphenyl, 2,4,5-trichloro- | Biphenyl, 2,4,5-trichloro- | 1,2,4-trichloro-5-phenylbenzene | 2,4,5-Trichloro-1,1'-biphenyl | UNII-V66M3S37YW | PCB 29 | V66M3S37YW | DTXSID0073405 | PCB No 29 | 1,1'-Biphenyl, 2,4,5-trichloro-; Biphenyl

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528755347
• Canonical Smiles: C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl
• IUPAC Name: 1,2,4-trichloro-5-phenylbenzene
• InChIKey: VGVIKVCCUATMNG-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl3/c13-10-7-12(15)11(14)6-9(10)8-4-2-1-3-5-8/h1-7H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC(=C(C=C2Cl)Cl)Cl
• WGK Germany: 3
• UN Number: 3432
• Molecular Weight: 257.54
• Beilstein: 1961528
• Reaxy-Rn: 1961528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1961528&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

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Molecular Weight: 257.500 g/mol
• XLogP3: 5.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 255.961 Da
• Monoisotopic Mass: 255.961 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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. Cuizhong Zhang, Hongjie Liu, Wanting Nong, Jinyun Peng, Liwei Wang, Liya Zhou.  (2022)  A photoelectrochemical aptasensor based on promising Z‑scheme for monitoring 3,3′,4,4′-tetrachlorobiphenyl in coral reef fish.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2022.131979]

2. Cuizhong Zhang, Peican Chen, Liya Zhou, Jinyun Peng.  (2021)  Photoelectrochemical detection for 3,3′,4,4′-tetrachlorobiphenyl in fish based on synergistic effects by Schottky junction and sensitization.  FOOD CHEMISTRY,      [PMID:34274703] [10.1016/j.foodchem.2021.130490]

3. Cancan Li, Zeyu Song, Manting Huang, Yanhong Zheng, Chunke Nong, Tinghao Jiang, Zhanji Li, Hongyan Liu, Zhongsheng Yi.  (2024)  The molecular mechanisms of TRβ receptor interaction with polychlorinated biphenyls: A multispectral and computational exploration.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:39340948] [10.1016/j.saa.2024.125216]

4. Chunke Nong, Zhanji Li, Manting Huang, Tinghao Jiang, Haimei Yang, Chen Su, Lujian Mo, Hanqian Ye, Zhongsheng Yi.  (2025)  Molecular mechanism of TRα endocrine disruption induced by polychlorinated biphenyls and major metabolites: A combination of computational simulation and spectroscopic analysis.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.144727]