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 CE: 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

Visão geral

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

Especificações e pureza

≥98%

Aplicação

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

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

488180285

Pubchem Sid Url

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

Sorrisos canónicos

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

SMILES isoméricas

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

WGK Alemanha

3

RTECS

DV1750100

Número UN

3152

Grupo de embalagem

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
    • 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
• Descrição: 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

Alvos associados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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Lymphoblastoid cell (5959 Activities)

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

Discover Target: KDM4A

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Alvos associados (não humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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Plasmodium falciparum (966862 Activities)

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GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility in hot Methanol very faint turbidity；Insoluble in water.
• Ponto de inflamação (°F): >212 °F
• Ponto de inflamação (°C): 144℃
• Ponto de ebulição (°C): 310°C
• Ponto de fusão (°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