2,2′,5-Trichlorobiphenyl - 100 ug/mL in Isooctane , CAS No.37680-65-2

CAS: 37680-65-2 Cat. No.: P128423 Molecular Weight: 257.54 EC Number: 621-394-6

GRADE & PURITY 100 ug/mL in Isooctane

Synonyms

DTXSID6073491 | PCB 18 | BRN 2453347 | 2,2',5-Trichloro-1,1'-biphenyl # | DCMURXAZTZQAFB-UHFFFAOYSA-N | 2,5,2'-Trichlorobiphenyl | 2,5,2'-Trichloro-biphenyl | AKOS015903401 | PCB No 18, analytical standard | PCB No. 18 10 microg/mL in Isooctane | 2,2',5-T

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID6073491 | PCB 18 | BRN 2453347 | 2, 2', 5-Trichloro-1, 1'-biphenyl # | DCMURXAZTZQAFB-UHFFFAOYSA-N | 2, 5, 2'-Trichlorobiphenyl | 2, 5, 2'-Trichloro-biphenyl | AKOS015903401 | PCB No 18, analytical standard | PCB No. 18 10 microg/mL in Isooctane | 2, 2', 5-T

Specifications & Purity

100 ug/mL in Isooctane

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl
• IUPAC Name: 1,4-dichloro-2-(2-chlorophenyl)benzene
• InChIKey: DCMURXAZTZQAFB-UHFFFAOYSA-N
• INCHI: 1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H
• Isomeric SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl
• Molecular Weight: 257.54
• Reaxy-Rn: 2453347
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2453347&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 - 1,4-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: 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: 257.500 g/mol
• XLogP3: 5.600
• 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: 207.000
• 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. Xiaoying Feng, Yixin Kuang, Suxin Zhou, Juan Zheng, Gangfeng Ouyang.  (2023)  New insights into the effects of isomeric chlorine substitution on microstructures and enrichment capacities of functionalized polystyrene nanospheres.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.146887]

2. Shuo Wang, Pengfei Li, Yehong Han, Haiyan Liu, Hongyuan Yan.  (2022)  Selective enrichment and determination of polychlorinated biphenyls in milk by solid-phase microextraction using molecularly imprinted phenolic resin fiber coating.  ANALYTICA CHIMICA ACTA,      [PMID:36089327] [10.1016/j.aca.2022.340328]

3. Luyi Chen, Junlong Huang, Yueru Shi, Xiaoru Peng, Yixin Kuang, Suxin Zhou, Juan Zheng, Xin Yang, Gangfeng Ouyang.  (2021)  Polystyrene-based nanospheres with controllable microstructures for exceptional solid phase microextraction of organic pollutants.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2021.132527]

4. Ning Zhang, Lishen Su, Suning Man, Xiaoyun Lei, Ting Huang, Chunling Zhu, Lan Zhang, Xiaoping Wu.  (2019)  Task-specific solid-phase microextraction based on ionic liquid/polyhedral oligomeric silsesquioxane hybrid coating for sensitive analysis of polycyclic aromatic hydrocarbons by gas chromatography–mass spectrometry.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30954244] [10.1016/j.chroma.2019.03.062]