4-Bromobiphényle - norme analytique , CAS No.92-66-0

CAS: 92-66-0 Cat. No.: B110579 Formule: C₁₂H₉Br Poids moléculaire: 233.1 Beilstein Registry Number: 1907453 Numéro CE: 202-176-6

GRADE & PURITY Analytical standard

Synonyms

InChI=1/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9 | 4-bromo biphenyl | PBB-No. 3 10 microg/mL in Cyclohexane | p-Bromobiphenyl | Q27285606 | p-mono-bromobiphenyl | 1-bromanyl-4-phenyl-benzene | PBB No. 3 | EINECS 202-176-6 | NSC 406933 | 4-Bipheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

InChI=1/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9 | 4-bromo biphenyl | PBB-No. 3 10 microg/mL in Cyclohexane | p-Bromobiphenyl | Q27285606 | p-mono-bromobiphenyl | 1-bromanyl-4-phenyl-benzene | PBB No. 3 | EINECS 202-176-6 | NSC 406933 | 4-Bipheny

Spécifications et pureté

norme analytique

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

• Pubchem Sid: 528760704
• Sourires canoniques: C1=CC=C(C=C1)C2=CC=C(C=C2)Br
• IUPAC Name: 1-bromo-4-phenylbenzene
• InChIKey: PKJBWOWQJHHAHG-UHFFFAOYSA-N
• INCHI: 1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• Isomères SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)Br
• WGK Allemagne: 3
• RTECS: DV1750100
• Numéro ONU: 3152
• Groupe d'emballage: II
• Poids moléculaire: 233.1
• Beilstein: 1907453
• Reaxy-Rn: 1907453
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907453&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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Lymphoblastoid cell (5959 Activities)

Explore this target

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

Cibles associées (non humaines)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

Mécanismes d'action

Propriétés chimiques et physiques

• Point d'éclair (°F): >212 °F
• Point d'éclair (°C): 144℃
• Point d'ébullition (°C): 310°C
• Point de fusion (°C): 91.2°C
• Poids moléculaire: 233.100 g/mol
• XLogP3: 4.700
• 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: 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

Références

1. Lubin Xie, Qianjin Fei, Ming Su, Yunbing Tang, Yang Zhu, Ren-shan Ge, Ping Duan, Chengshuang Pan.  (2026)  Disruption of progesterone synthesis by PBDEs: Potent inhibition of human and rat placental 3β-hydroxysteroid dehydrogenase by the metabolite 4-Bromodiphenyl ether.  TOXICOLOGY AND APPLIED PHARMACOLOGY,      [PMID:] [10.1016/j.taap.2026.117989]