3-Bromobiphényle - norme analytique , CAS No.2113-57-7

CAS: 2113-57-7 Cat. No.: B115166 Formule: C₁₂H₉Br Poids moléculaire: 233.1 Numéro CE: 218-304-9

GRADE & PURITY Analytical standard

Synonyms

CAS-2113-57-7 | m-Bromobiphenyl | NCGC00091615-02 | DTXSID5024639 | OL10144 | Q27285442 | 3-bromo-1,1' biphenyl | 3-Bromo-1,1'-biphenyl # | O7I53K56S8 | PB47753 | W-107572 | SCHEMBL5164 | 3-Bromodiphenyl | 1-bromo-3-phenyl benzene | A815156 | InChI=1/C12H

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonymes

CAS-2113-57-7 | m-Bromobiphenyl | NCGC00091615-02 | DTXSID5024639 | OL10144 | Q27285442 | 3-bromo-1,1' biphenyl | 3-Bromo-1,1'-biphenyl # | O7I53K56S8 | PB47753 | W-107572 | SCHEMBL5164 | 3-Bromodiphenyl | 1-bromo-3-phenyl benzene | A815156 | InChI=1/C12H

Spécifications et pureté

norme analytique

Conditions de stockage de stockage

Protected from light,Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C2=CC(=CC=C2)Br
• IUPAC Name: 1-bromo-3-phenylbenzene
• InChIKey: USYQKCQEVBFJRP-UHFFFAOYSA-N
• INCHI: 1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
• Isomères SMILES: C1=CC=C(C=C1)C2=CC(=CC=C2)Br
• WGK Allemagne: 3
• RTECS: DV1750000
• Poids moléculaire: 233.1
• Reaxy-Rn: 2043191
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043191&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: Brominated biphenyls
• Alternative Parents: Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• 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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: Light sensitive.
• Indice de réfraction: 1.637-1.641
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 110 °C
• Point d'ébullition (°C): 299-301°C
• Poids moléculaire: 233.100 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 231.989 Da
• Monoisotopic Mass: 231.989 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

Références

1. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]