Cas no 118561-70-9 (Benzoic acid,2,6-dimethyl-3,5-dinitro-)

Benzoic acid,2,6-dimethyl-3,5-dinitro- structure
118561-70-9 structure
Product Name:Benzoic acid,2,6-dimethyl-3,5-dinitro-
CAS No:118561-70-9
MF:C9H8N2O6
MW:240.169622421265
CID:131893
PubChem ID:5224379
Update Time:2025-04-19

Benzoic acid,2,6-dimethyl-3,5-dinitro- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2,6-dimethyl-3,5-dinitro-
    • 2,6-DIMETHYL-3,5-DINITROBENZOIC ACID
    • 2,5-DIMETHOXY-3-UNDECYL-[1,4]BENZOQUINONE
    • 3,5-dinitro-2,6-dimethyl benzoic acid
    • Benzoic acid,2,6-dimethyl-3,5-dinitro
    • 118561-70-9
    • JLANLQYZMDREKU-UHFFFAOYSA-N
    • SCHEMBL11758012
    • Benzoic acid, 2,6-dimethyl-3,5-dinitro-
    • CS-0442080
    • DTXSID00411319
    • AE-562/43460585
    • MDL： MFCD03426211
    • Inchi： 1S/C9H8N2O6/c1-4-6(10(14)15)3-7(11(16)17)5(2)8(4)9(12)13/h3H,1-2H3,(H,12,13)
    • InChI Key： JLANLQYZMDREKU-UHFFFAOYSA-N
    • SMILES： OC(C1C(C)=C(C=C(C=1C)[N+](=O)[O-])[N+](=O)[O-])=O

Computed Properties

  • Exact Mass: 240.03800
  • Monoisotopic Mass: 240.03823598g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 17
  • Rotatable Bond Count: 1
  • Complexity: 320
  • 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: 1.7
  • Topological Polar Surface Area: 129?2

Experimental Properties

  • PSA: 128.94000
  • LogP: 2.86440

Benzoic acid,2,6-dimethyl-3,5-dinitro- Related Literature

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