Cas no 1204-52-0 (Benzoic acid,2-[(2-aminoethyl)dithio]-)

Benzoic acid,2-[(2-aminoethyl)dithio]- structure
1204-52-0 structure
Product Name:Benzoic acid,2-[(2-aminoethyl)dithio]-
CAS No:1204-52-0
MF:C9H11NO2S2
MW:229.319139719009
CID:182384
PubChem ID:14559
Update Time:2025-04-19

Benzoic acid,2-[(2-aminoethyl)dithio]- Chemical and Physical Properties

Names and Identifiers

    • Benzoic acid,2-[(2-aminoethyl)dithio]-
    • 2-(2-azaniumylethyldisulfanyl)benzoate
    • BENZOIC ACID, 2-(2-AMINOETHYLDITHIO)-, inner salt
    • 1204-52-0
    • 2-(2-Aminoethyldithio)benzoic acid inner salt
    • Inchi: 1S/C9H11NO2S2/c10-5-6-13-14-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)
    • InChI Key: MDWMGDVMLUFHTD-UHFFFAOYSA-N
    • SMILES: S(CC[NH3+])SC1C=CC=CC=1C(=O)[O-]

Computed Properties

  • Exact Mass: 265
  • Monoisotopic Mass: 265
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 5
  • Complexity: 190
  • Covalently-Bonded Unit Count: 2
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 114A^2
  • XLogP3: -0.6

Experimental Properties

  • Density: 1.38
  • Boiling Point: 381.6°C at 760 mmHg
  • Flash Point: 184.6°C
  • Refractive Index: 1.671
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