2,5-Dibromo-3,6-difluorobenzonitrile - ≥97% , CAS No.1806347-47-6

CAS: 1806347-47-6 Cat. No.: D954936 Peso molecular: 296.89 PubChem CID: 119001523

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C(=C(C(=C1Br)F)C#N)Br)F
• IUPAC Name: 2,5-dibromo-3,6-difluorobenzonitrile
• InChIKey: MNLWJEZEGHFSDQ-UHFFFAOYSA-N
• INCHI: 1S/C7HBr2F2N/c8-4-1-5(10)6(9)3(2-12)7(4)11/h1H
• PubChem CID: 119001523
• Peso molecular: 296.89

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: Fluorobenzenes Bromobenzenes Vinyl fluorides Vinyl bromides Nitriles Fluoroalkenes Bromoalkenes Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Halobenzene - Fluorobenzene - Bromobenzene - Fluoroalkene - Bromoalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Vinyl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - 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

Propiedades químicas y físicas

• Peso molecular: 296.890 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 296.842 Da
• Monoisotopic Mass: 294.844 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 215.000
• 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