2-Chlorobiphenyl - analytical standard , CAS No.2051-60-7

CAS: 2051-60-7 Cat. No.: P115129 Molecular Weight: 188.65 Beilstein Registry Number: 1907934 EC Number: 218-125-6

GRADE & PURITY Analytical standard

Synonyms

2-CHLOROBIPHENYL|2051-60-7|2-Chloro-1,1'-biphenyl|o-Chlorobiphenyl|2-Chlorodiphenyl|1-Chloro-2-phenylbenzene|o-Chlorodiphenyl|2-Monochlorobiphenyl|Biphenyl, 2-chloro-|1,1'-Biphenyl, 2-chloro-|1,1'-Biphenyl, chloro-|PCB 1|Chloro-1,1'-biphenyl|2-Chlorbiphen

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-CHLOROBIPHENYL | 2051-60-7 | 2-Chloro-1, 1'-biphenyl | o-Chlorobiphenyl | 2-Chlorodiphenyl | 1-Chloro-2-phenylbenzene | o-Chlorodiphenyl | 2-Monochlorobiphenyl | Biphenyl, 2-chloro- | 1, 1'-Biphenyl, 2-chloro- | 1, 1'-Biphenyl, chloro- | PCB 1 | Chloro-1, 1'-biphenyl | 2-Chlorbiphen

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=CC=CC=C2Cl
• IUPAC Name: 1-chloro-2-phenylbenzene
• InChIKey: LAXBNTIAOJWAOP-UHFFFAOYSA-N
• INCHI: 1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• Isomeric SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl
• WGK Germany: 3
• RTECS: DV2065000
• UN Number: 3432
• Molecular Weight: 188.65
• Beilstein: 1907934
• Reaxy-Rn: 1907934
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907934&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 188.650 g/mol
• XLogP3: 4.500
• 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: 149.000
• 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. 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]

2. Wei Guo, Yao Qin, Cheng Liu, Binbin Guo, Junhua Zou, Zenghong Xie, Ling Wu.  (2021)  Unveiling the intermediates/pathways towards photocatalytic dechlorination of 3,3′,4,4′-trtrachlorobiphenyl over Pd /TiO2(B) nanosheets.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2021.120526]

3. Zhiqiao He, Keji Lin, Junjun Sun, Lina Wen, Chao Gao, Jianmeng Chen, Shuang Song, Yanyun Qian, Weiping Liu.  (2013)  Kinetics of electrochemical dechlorination of 2-chlorobiphenyl on a palladium-modified nickel foam cathode in a basic medium: From batch to continuous reactor operation.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2013.07.207]

4. Qin Wen, Shizong Wang, Jianlong Wang, Hai Chen, Yuedong Zhou.  (2024)  Degradation and mineralization of 2-chlorobiphenyl by gamma radiation-activated persulfate system.  RADIATION PHYSICS AND CHEMISTRY,      [PMID:] [10.1016/j.radphyschem.2024.111815]

5. 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]