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

CAS: 2051-60-7 Cat. No.: P115129 Fórmula: C₁₂H₉Cl Peso molecular: 188.65 Beilstein Registry Number: 1907934 Número CE: 218-125-6

GRAU & PUREZA 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

Especificações

Sinónimos

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

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528757013

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528757013

Sorrisos canónicos

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

SMILES isoméricas

C1=CC=C(C=C1)C2=CC=CC=C2Cl

WGK Alemanha

3

RTECS

DV2065000

Número UN

3432

Peso molecular

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
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

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

Alvos associados (não humanos)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 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