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

CAS: 2051-62-9 Cat. No.: P115131 Formula: C₁₂H₉Cl Molecular Weight: 188.65 Beilstein Registry Number: 774966 EC Number: 218-127-7

GRADE & PURITY Analytical standard

Synonyms

1-chloranyl-4-phenyl-benzene|4-Chlorbiphenyl|PCB No. 3|4-Chlorodiphenyl|4-CHLOROBIPHENYL|4-Chloro-Biphenyl|1-Chloro-4-phenylbenzene|4-Monochlorobiphenyl|4-Monochloro-biphenyl|4-chloro-1,1''-biphenyl|4-Chloro-1,1'-biphenyl|1-chloro-4-phenyl benzene|1,1'-Biphenyl, 4-chloro-|4-Chlorobiphenyl-d5|p-Chlorodiphenyl|4-chlorophenylbenzene|CHLORO-1,1'-BIPHENYL, 4-|p-Chlorobiphenyl|PCB 3|4-PCB

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

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

Synonyms

1-chloranyl-4-phenyl-benzene | 4-Chlorbiphenyl | PCB No. 3 | 4-Chlorodiphenyl | 4-CHLOROBIPHENYL | 4-Chloro-Biphenyl | 1-Chloro-4-phenylbenzene | 4-Monochlorobiphenyl | 4-Monochloro-biphenyl | 4-chloro-1,1''-biphenyl | 4-Chloro-1,1'-biphenyl | 1-chloro-4-phenyl benzene | 1,1'-Biphenyl, 4-chloro- | 4-Chlorobiphenyl-d5 | p-Chlorodiphenyl | Show more

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Canonical Smiles

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

Isomeric SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)Cl

UN Number

3432

Packing Group

II

Molecular Weight

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
    • 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

• Boil Point(°C): 291°C
• Melt Point(°C): 77.7°C
• Molecular Weight: 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