5-(4-Chlorophenyl)-3-methyl-1,2,4-oxadiazole - ≥98% , CAS No.89804-65-9

CAS: 89804-65-9 Cat. No.: C1298831 Molecular Weight: 194.62

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=NOC(=N1)C2=CC=C(C=C2)Cl
• IUPAC Name: 5-(4-chlorophenyl)-3-methyl-1,2,4-oxadiazole
• InChIKey: CTGIPJXADDXHCT-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClN2O/c1-6-11-9(13-12-6)7-2-4-8(10)5-3-7/h2-5H,1H3
• Molecular Weight: 194.62

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: Chlorobenzenes Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-oxadiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 194.620 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 194.025 Da
• Monoisotopic Mass: 194.025 Da
• Topological Polar Surface Area: 38.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 171.000
• 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