5-Trifluoromethyl-3h-pyrazol-3-one - ≥95% , CAS No.20464896

CAS: 20464896 Cat. No.: T1281979 Molecular Weight: 150.06

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(N=NC1=O)C(F)(F)F
• IUPAC Name: 5-(trifluoromethyl)pyrazol-3-one
• InChIKey: JALMTKIWOHXEFY-UHFFFAOYSA-N
• INCHI: 1S/C4HF3N2O/c5-4(6,7)2-1-3(10)9-8-2/h1H
• Molecular Weight: 150.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Azo compounds

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Azo compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: Azo compounds
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Azo compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Alkyl fluoride - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Alkyl halide - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene.
• 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

Chemical and Physical Properties

• Molecular Weight: 150.060 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 150.004 Da
• Monoisotopic Mass: 150.004 Da
• Topological Polar Surface Area: 41.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 227.000
• 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