4-Bromobenzonitrile - ≥97%(GC) , CAS No.623-00-7

CAS: 623-00-7 Cat. No.: B152383 Fórmula: C₇H₄BrN Peso molecular: 182.02 Beilstein Registry Number: 2041520 Número EC: 210-764-9

GRADE & PURITY ≥97%(GC)

Synonyms

4-(bromo)benzonitrile | AI3-00488 | NSC 3978 | Q63408716 | Z55928801 | PB43177 | DTXSID60211352 | AH-034/32461003 | B1426 | Benzonitrile, 4-bromo- | 4-cyano-bromobenzene | 32L8XG37J4 | 4-bromanylbenzenecarbonitrile | W-105018 | 4-Bromobenzoic acid nitrile

Storage

Room temperature

Shipped In

Normal

Descripción general

4-Bromobenzonitrile has been used in the synthesis of 4-iodobenzonitrile via photo-induced aromatic Finkelstein iodination reaction.It can also be used as an aryl halide test compound in developing greener reaction conditions for Suzuki cross-coupling between aryl halides and phenyl boronic acid.

Specifications

Sinónimos

4-(bromo)benzonitrile | AI3-00488 | NSC 3978 | Q63408716 | Z55928801 | PB43177 | DTXSID60211352 | AH-034/32461003 | B1426 | Benzonitrile, 4-bromo- | 4-cyano-bromobenzene | 32L8XG37J4 | 4-bromanylbenzenecarbonitrile | W-105018 | 4-Bromobenzoic acid nitrile

Especificaciones y pureza

≥97%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(GC)

Nombres e identificadores

Pubchem Sid

488181569

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181569

Sonrisas canónicas

C1=CC(=CC=C1C#N)Br

IUPAC Name

4-bromobenzonitrile

InChIKey

HQSCPPCMBMFJJN-UHFFFAOYSA-N

INCHI

1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H

Isómeros SMILES

C1=CC(=CC=C1C#N)Br

WGK Alemania

2

RTECS

DI2460000

Peso molecular

182.02

Beilstein

2041520

Reaxy-Rn

2041518

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041518&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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 (no humanos)

Mus musculus (284745 Activities)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Very slightly soluble in water(0.2g/L). Soluble in alcohol and ether.
• Punto de inflamación (°F): 266°F
• Punto de inflamación (°C): 130°C
• Punto de ebullición (°C): 235-237 °C
• Punto de fusión (°C): 110-115 °C
• Peso molecular: 182.020 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 180.953 Da
• Monoisotopic Mass: 180.953 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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