[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile - ≥97% , CAS No.1308384-47-5

CAS: 1308384-47-5 Cat. No.: T1013589 Molecular Weight: 177.080

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(C#N)C1=NC(=NO1)C(F)(F)F
• IUPAC Name: 2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]acetonitrile
• InChIKey: ADAQPZDKCORKTL-UHFFFAOYSA-N
• INCHI: 1S/C5H2F3N3O/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2
• Molecular Weight: 177.080

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Oxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,2,4-oxadiazoles
• Alternative Parents: Heteroaromatic compounds Oxacyclic compounds Nitriles Azacyclic compounds Organooxygen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-oxadiazole - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Oxacycle - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-oxadiazoles. These are compounds containing an oxadiazole ring with the oxygen and the two nitrogen atoms at positions 1, 2, and 4, respectively.
• 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: 177.080 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 177.015 Da
• Monoisotopic Mass: 177.015 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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