3-(2-Methyl-1,3-Benzoxazol-3-Ium-3-Yl)-1-Propanesulfonate

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Properties Simple | Detailed

Formula C11H13NO4S
IUPAC Name 2-methylene-3-(3-sulfopropyl)-1,3-benzoxazole
Molecular Mass 255.290 g·mol−1
Heat of Formation -517.8 ± 16.7 kJ·mol−1
Dipole Moment 5.46 ± 1.08 D
Volume 277.68 Å 3
Surface Area 246.02 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy 2.62 ± eV
Point Group Symmetry C1
Synonyms
  • 3-(2-methyl-1,3-benzoxazol-3-ium-3-yl)propane-1-sulfonate
  • anhydro-2-methyl-3-(3-sulfopropyl)benzoxazolium hydroxide
  • bas 00107561
  • benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, hydroxide, inner salt
  • benzoxazolium, 2-methyl-3-(3-sulfopropyl)-, inner salt
CAS Number(s)
  • 54443-97-9
InChIKey VGMUYGXTYXTNNL-UHFFFAOYSA-N
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