1,5-Dimethyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfonyl chloride - ≥98% , CAS No.88398-42-9

CAS: 88398-42-9 Cat. No.: D1337824 Peso molecular: 262.63 Número EC: 859-894-3 PubChem CID: 18981663

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(=NN1C)C(F)(F)F)S(=O)(=O)Cl
• IUPAC Name: 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-sulfonyl chloride
• InChIKey: SPJVLXRHVVOZDR-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClF3N2O2S/c1-3-4(15(7,13)14)5(6(8,9)10)11-12(3)2/h1-2H3
• Isómeros SMILES: CC1=C(C(=NN1C)C(F)(F)F)S(=O)(=O)Cl
• PubChem CID: 18981663
• Peso molecular: 262.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl chloride - Heteroaromatic compound - Sulfonyl halide - Sulfonyl - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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: 262.640 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 261.979 Da
• Monoisotopic Mass: 261.979 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 339.000
• 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