Cas no 223124-73-0 (Benzothiazole,5-methyl-6-nitro-)

Benzothiazole,5-methyl-6-nitro- structure
223124-73-0 structure
Product Name:Benzothiazole,5-methyl-6-nitro-
CAS No:223124-73-0
MF:C8H6N2O2S
MW:194.210440158844
CID:244476
PubChem ID:45077127
Update Time:2025-04-19

Benzothiazole,5-methyl-6-nitro- Chemical and Physical Properties

Names and Identifiers

    • Benzothiazole,5-methyl-6-nitro-
    • 5-Methyl-6-nitrobenzothiazole
    • 5-Methyl-6-nitrobenzo[d]thiazole
    • 223124-73-0
    • Inchi: 1S/C8H6N2O2S/c1-5-2-6-8(13-4-9-6)3-7(5)10(11)12/h2-4H,1H3
    • InChI Key: FQRUUALTBAQUOP-UHFFFAOYSA-N
    • SMILES: S1C=NC2C=C(C)C(=CC1=2)[N+](=O)[O-]

Computed Properties

  • Exact Mass: 194.01508
  • Monoisotopic Mass: 194.015
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 0
  • Complexity: 219
  • 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
  • Topological Polar Surface Area: 87A^2
  • XLogP3: 2.6

Experimental Properties

  • PSA: 56.03

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