3-(4-(Trifluoromethyl)phenyl)-1,2,4-oxadiazole-5-carboxylic acid , CAS No.944906-47-2

CAS: 944906-47-2 Cat. No.: T1357005 Peso molecular: 258.149

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=NOC(=N2)C(=O)O)C(F)(F)F
• IUPAC Name: 3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxylic acid
• InChIKey: ZFYQFNWJHMOJIK-UHFFFAOYSA-N
• INCHI: 1S/C10H5F3N2O3/c11-10(12,13)6-3-1-5(2-4-6)7-14-8(9(16)17)18-15-7/h1-4H,(H,16,17)
• Peso molecular: 258.149

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Oxadiazoles
        • Level5 1,2,4-oxadiazoles
          • Level6 Phenyloxadiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Trifluoromethylbenzenes Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Oxacycle - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond.
• 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: 258.149 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 258.025 Da
• Monoisotopic Mass: 258.025 Da
• Topological Polar Surface Area: 76.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 316.000
• 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