PCB No 3 - analytical standard , CAS No.2051-62-9

CAS: 2051-62-9 Cat. No.: P115131 Summenformel: C₁₂H₉Cl Molekulargewicht: 188.65 Beilstein Registry Number: 774966 EG-Nummer: 218-127-7

GRADE & PURITY Analytical standard

Synonyms

1-chloranyl-4-phenyl-benzene | BDBM50159271 | CAS-2051-62-9 | NSC 37066 | 4-Chlorbiphenyl | CCRIS 9311 | FT-0617970 | PCB No. 3 | PS-8431 | 4-Chlorodiphenyl | ClC1=CC=C(C2=CC=CC=C2)C=C1 | A814632 | 4-CHLOROBIPHENYL | 4-Chloro-Biphenyl | NCGC00356978-01 |

Storage

Room temperature

Shipped In

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Übersicht

PCB No 3 may be used as an analytical reference standard for the quantification of the analyte in aqueous solution in the presence of dissolved organic carbon using high-performance liquid chromatography technique.

Specifications

Synonyme

1-chloranyl-4-phenyl-benzene | BDBM50159271 | CAS-2051-62-9 | NSC 37066 | 4-Chlorbiphenyl | CCRIS 9311 | FT-0617970 | PCB No. 3 | PS-8431 | 4-Chlorodiphenyl | ClC1=CC=C(C2=CC=CC=C2)C=C1 | A814632 | 4-CHLOROBIPHENYL | 4-Chloro-Biphenyl | NCGC00356978-01 |

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

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Note

Analytischer Standard

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C=C1)C2=CC=C(C=C2)Cl
• IUPAC Name: 1-chloro-4-phenylbenzene
• InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• Isomere SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)Cl
• UN-Nummer: 3432
• Verpackungsgruppe: II
• Molekulargewicht: 188.65
• Beilstein: 774966
• Reaxy-Rn: 774966
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774966&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Chlorobenzenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• External Descriptors: monochlorobiphenyl

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

Zugehörige Ziele (menschlich)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Zugehörige Ziele (nicht menschlich)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Siedepunkt (°C): 291°C
• Schmelzpunkt (°C): 77.7°C
• Molekulargewicht: 188.650 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 188.039 Da
• Monoisotopic Mass: 188.039 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 141.000
• 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

Referenzen

1. Xiaowan Zhang, Dan Li, Mengyuan Li, Peige Qin, Shiping Zhu, Yanmei Gao, Mengyao Mu, Ning Zhang, Youmei Wang, Minghua Lu.  (2022)  Flower-like Co3O4/C3N5 composite as solid-phase microextraction coating for high-efficiency adsorption and preconcentration of polycyclic aromatic hydrocarbons and polychlorinated biphenyls in water.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.136293]

2. 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]

3. Jian Wang, Peiping Zhang, Congcong Wang, Xuda Zheng, Yuanjun Zhao, Lina Li, Shiding Miao.  (2019)  Band structure tunable synthesis of photocatalytic porous aromatic frameworks via Scholl reaction.  MATERIALS & DESIGN,      [PMID:] [10.1016/j.matdes.2019.108371]

4. Chuhong Zhu, Xiaoye Hu, Xiujuan Wang.  (2018)  Silver nanocubes/graphene oxide hybrid film on a hydrophobic surface for effective molecule concentration and sensitive SERS detection.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2018.11.169]

5. 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]

6. 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]

7. 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]

8. 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]

9. 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]