2-(5-Bromo-2-chloro-4-fluorophenyl)acetonitrile - ≥97% , CAS No.1426290-08-5

CAS: 1426290-08-5 Cat. No.: A734994 Peso molecular: 248.48 Número EC: 813-079-9 PubChem CID: 71652032

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(=CC(=C1Br)F)Cl)CC#N
• IUPAC Name: 2-(5-bromo-2-chloro-4-fluorophenyl)acetonitrile
• InChIKey: FCPQGCLAYLWCBK-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrClFN/c9-6-3-5(1-2-12)7(10)4-8(6)11/h3-4H,1H2
• Isómeros SMILES: C1=C(C(=CC(=C1Br)F)Cl)CC#N
• PubChem CID: 71652032
• Peso molecular: 248.48

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Fluorobenzenes Chlorobenzenes Bromobenzenes Aryl fluorides Aryl chlorides Aryl bromides Nitriles Organofluorides Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Bromobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Nitrile - Carbonitrile - Organohalogen compound - Organobromide - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl 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: 248.480 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 246.92 Da
• Monoisotopic Mass: 246.92 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• 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