PCB No 101 solution - analytical standard, 10μg/g in isooctane/Toluene =49/1 , CAS No.37680-73-2

CAS: 37680-73-2 Cat. No.: P119842 Molecular Weight: 326.43 Beilstein Registry Number: 2507418 EC Number: 621-393-0

GRADE & PURITY Analytical standard, 10μg/g in isooctane/Toluene =49/1

Synonyms

37680-73-2|2,2',4,5,5'-PENTACHLOROBIPHENYL|1,1'-Biphenyl, 2,2',4,5,5'-pentachloro-|PCB 101|2,4,5,2',5'-Pentachlorobiphenyl|UNII-803YVI5BNP|803YVI5BNP|1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene|2,2',4,5,5'-Pentachloro-1,1'-biphenyl|DTXSID8038304|CB 101;

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

37680-73-2 | 2, 2', 4, 5, 5'-PENTACHLOROBIPHENYL | 1, 1'-Biphenyl, 2, 2', 4, 5, 5'-pentachloro- | PCB 101 | 2, 4, 5, 2', 5'-Pentachlorobiphenyl | UNII-803YVI5BNP | 803YVI5BNP | 1, 2, 4-trichloro-5-(2, 5-dichlorophenyl)benzene | 2, 2', 4, 5, 5'-Pentachloro-1, 1'-biphenyl | DTXSID8038304 | CB 101;

Specifications & Purity

analytical standard, 10μg/g in isooctane/Toluene =49/1

Storage

Room temperature

Shipped In

FedEx DG Service

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
• IUPAC Name: 1,2,4-trichloro-5-(2,5-dichlorophenyl)benzene
• InChIKey: LAHWLEDBADHJGA-UHFFFAOYSA-N
• INCHI: 1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H
• Isomeric SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl
• WGK Germany: 3
• UN Number: 3432
• Molecular Weight: 326.43
• Beilstein: 2507418
• Reaxy-Rn: 2507418
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2507418&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: 326.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 325.88 Da
• Monoisotopic Mass: 323.883 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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. Wenchao Jia, Xiangying Jin, Yuhua Wu, Danping Xie, Wenhua Yin, Bo Zhao, Zhonghui Huang, Lijun Liu, Yanyan Yang, Tonghui Cao, Xidan Feng, Sheng Chang.  (2022)  Amplification of fluorescence polarization signal based on specific recognition of aptamers combined with quantum quenching effect for ultrasensitive and simple detection of PCB-77.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:35550993] [10.1016/j.saa.2022.121341]

2. 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]

3. Xiaowan Zhang, Lizhen Han, Mengyuan Li, Peige Qin, Dan Li, Qian Zhou, Minghua Lu, Zongwei Cai.  (2021)  Nitrogen-rich carbon nitride as solid-phase microextraction fiber coating for high-efficient pretreatment of polychlorinated biphenyls from environmental samples.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:34749185] [10.1016/j.chroma.2021.462655]

4. 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]