1,3,4-Oxadiazole-2-carbaldehyde - ≥95% , CAS No.885270-60-0

CAS: 885270-60-0 Cat. No.: O1049023 Peso molecular: 98.06 PubChem CID: 33728457

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=NN=C(O1)C=O
• IUPAC Name: 1,3,4-oxadiazole-2-carbaldehyde
• InChIKey: JRHGBKDABZXVDJ-UHFFFAOYSA-N
• INCHI: 1S/C3H2N2O2/c6-1-3-5-4-2-7-3/h1-2H
• Isómeros SMILES: C1=NN=C(O1)C=O
• PubChem CID: 33728457
• Peso molecular: 98.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes
• Direct Parent: Aryl-aldehydes
• Alternative Parents: Heteroaromatic compounds 1,3,4-oxadiazoles Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-aldehyde - Heteroaromatic compound - Oxadiazole - Azole - 1,3,4-oxadiazole - Oxacycle - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.
• 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: 98.060 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 98.0116 Da
• Monoisotopic Mass: 98.0116 Da
• Topological Polar Surface Area: 56.000 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 75.300
• 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