Taxonomic Classification

Taxonomy Tree

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
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

Estrutura 3D

Alvos associados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

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

KCNH2 Tclin HERG (29587 Activities)

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

Mecanismos de ação

Certificados（CoA,COO,BSE/TSE e Mapa de Análise)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Propriedades químicas e físicas

Sensibilidade	Light sensitive.
Índice de refração	1.637-1.641
Ponto de inflamação (°F)	235.4 °F
Ponto de inflamação (°C)	110 °C
Ponto de ebulição (°C)	299-301°C
Peso molecular	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 Å²
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

Citations of This Product

Referências

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]

Calculadoras de soluções

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Revisões

Sorrisos canónicos	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
SMILES isoméricas	C1=CC=C(C=C1)C2=CC(=CC=C2)Br
WGK Alemanha	3
RTECS	DV1750000
Peso molecular	233.1
Reaxy-Rn	2043191
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043191&ln=

3-Bromobiphenyl - analytical standard , CAS No.2113-57-7

Specifications