(5-(4-Fluorophenyl)-1,2,4-oxadiazol-3-yl)methanol , CAS No.1153456-93-9

CAS: 1153456-93-9 Cat. No.: F1252549 Molecular Weight: 194.16 EC Number: 895-738-0 PubChem CID: 23205019

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NC(=NO2)CO)F
• IUPAC Name: [5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methanol
• InChIKey: USFDLNBWFJBASE-UHFFFAOYSA-N
• INCHI: 1S/C9H7FN2O2/c10-7-3-1-6(2-4-7)9-11-8(5-13)12-14-9/h1-4,13H,5H2
• Isomeric SMILES: C1=CC(=CC=C1C2=NC(=NO2)CO)F
• PubChem CID: 23205019
• Molecular Weight: 194.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Oxadiazoles
• Intermediate Tree Nodes: 1,2,4-oxadiazoles
• Direct Parent: Phenyloxadiazoles
• Alternative Parents: Fluorobenzenes Aryl fluorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Primary alcohols Organonitrogen compounds Organofluorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Primary alcohol - Aromatic alcohol - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 194.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 194.049 Da
• Monoisotopic Mass: 194.049 Da
• Topological Polar Surface Area: 59.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• 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