Cas no 3483-17-8 (3-(3-methylphenyl)-1,2,3-oxadiazol-3-ium-5-olate)

3-(3-methylphenyl)-1,2,3-oxadiazol-3-ium-5-olate structure
3483-17-8 structure
Product Name:3-(3-methylphenyl)-1,2,3-oxadiazol-3-ium-5-olate
CAS No:3483-17-8
MF:C9H8N2O2
MW:176.172021865845
CID:1466202
PubChem ID:198874
Update Time:2025-04-20

3-(3-methylphenyl)-1,2,3-oxadiazol-3-ium-5-olate Chemical and Physical Properties

Names and Identifiers

    • 3-(3-methylphenyl)-1,2,3-oxadiazol-3-ium-5-olate
    • 3-(3-methylphenyl)oxadiazol-3-ium-5-olate
    • SCHEMBL10903375
    • 1,2,3-Oxadiazolium, 5-hydroxy-3-(3-methylphenyl)-, inner salt (9CI)
    • 3-(3-Methylphenyl)sydnone
    • 3483-17-8
    • 3-(m-Tolyl)sydnone
    • BRN 3672153
    • DTXSID80188370
    • 1,2,3-Oxadiazolium, 5-hydroxy-3-(3-methylphenyl)-, inner salt
    • N-(m-Tolyl)-sydnon
    • Sydnone, 3-(3-methylphenyl)-
    • Sydnone, 3-m-tolyl-
    • N-(m-Tolyl)-sydnon [German]
    • Inchi: 1S/C9H8N2O2/c1-7-3-2-4-8(5-7)11-6-9(12)13-10-11/h2-6H,1H3
    • InChI Key: ILLZWHORGXIGRG-UHFFFAOYSA-N
    • SMILES: O1C(=C[N+](C2=CC=CC(C)=C2)=N1)[O-]

Computed Properties

  • Exact Mass: 176.05864
  • Monoisotopic Mass: 176.058577502g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 1
  • Complexity: 177
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.2
  • Topological Polar Surface Area: 53?2

Experimental Properties

  • PSA: 52.97
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