4-Bromobiphenyl - ≥98% , CAS No.92-66-0

CAS: 92-66-0 Cat. No.: B110578 Fórmula: C₁₂H₉Br Peso molecular: 233.1 Beilstein Registry Number: 1907453 Número EC: 202-176-6

GRADE & PURITY ≥98%

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

Descripción general

In vitro metabolism of 4-bromobiphenyl by cytochrome P-450-dependent monooxygenases in rat hepatic microsomes has been investigated. 4-Bromobiphenyl undergoes reduction to biphenyl in cationic micelles (cetyltrimethyl-ammonium bromide) by electrochemically generated anion radicals of 9-phenylanthracene

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Aplicación

4-Bromobiphenyl was used in the synthesis of 4-biphenylthiolate

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488180285

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180285

Sonrisas canónicas

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

Isómeros SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)Br

WGK Alemania

3

RTECS

DV1750100

Número ONU

3152

Grupo de embalaje

II

Peso molecular

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
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility in hot Methanol very faint turbidity；Insoluble in water.
• Punto de inflamación (°F): >212 °F
• Punto de inflamación (°C): 144℃
• Punto de ebullición (°C): 310°C
• Punto de fusión (°C): 91.2°C
• Peso molecular: 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