3-Bromo-2-(bromomethyl)benzonitrile - ≥98% , CAS No.1233479-42-9

CAS: 1233479-42-9 Cat. No.: B586718 Peso molecular: 274.94 Número EC: 880-412-2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL2780319 | 3-Bromo-2-(bromomethyl)benzonitrile | 3-Bromo-2-(bromomethyl)benzonitrile, AldrichCPR | EN300-186830 | DTXSID20596778 | SY244007 | 1233479-42-9 | 2-CYANO-6-BROMOBENZYLBROMIDE | AKOS016008235 | CL8699 | A890790 | AS-46079 | JGGHLJKQQVOMMG-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL2780319 | 3-Bromo-2-(bromomethyl)benzonitrile | 3-Bromo-2-(bromomethyl)benzonitrile, AldrichCPR | EN300-186830 | DTXSID20596778 | SY244007 | 1233479-42-9 | 2-CYANO-6-BROMOBENZYLBROMIDE | AKOS016008235 | CL8699 | A890790 | AS-46079 | JGGHLJKQQVOMMG-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C(=C1)Br)CBr)C#N
• IUPAC Name: 3-bromo-2-(bromomethyl)benzonitrile
• InChIKey: JGGHLJKQQVOMMG-UHFFFAOYSA-N
• INCHI: 1S/C8H5Br2N/c9-4-7-6(5-11)2-1-3-8(7)10/h1-3H,4H2
• Isómeros SMILES: C1=CC(=C(C(=C1)Br)CBr)C#N
• Peso molecular: 274.94
• Reaxy-Rn: 21128151
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21128151&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Benzonitriles Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Benzyl bromide - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Alkyl bromide - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Alkyl halide - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl group.
• 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

Propiedades químicas y físicas

• Peso molecular: 274.940 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 274.877 Da
• Monoisotopic Mass: 272.879 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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