(4-Cyano-2-fluorophenyl)methanesulfonyl chloride - ≥97% , CAS No.1258640-95-7

CAS: 1258640-95-7 Cat. No.: C1295366 Peso molecular: 233.65

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=CC(=C(C=C1C#N)F)CS(=O)(=O)Cl
• IUPAC Name: (4-cyano-2-fluorophenyl)methanesulfonyl chloride
• InChIKey: KXJKOIIZOQIQNQ-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClFNO2S/c9-14(12,13)5-7-2-1-6(4-11)3-8(7)10/h1-3H,5H2
• Peso molecular: 233.65

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 Aryl fluorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Nitriles Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Sulfonyl halide - Sulfonyl - Nitrile - Carbonitrile - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - 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: 233.650 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 232.971 Da
• Monoisotopic Mass: 232.971 Da
• Topological Polar Surface Area: 66.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 342.000
• 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