2',4',5',7'-Tetrabromo-5-(Chloromethyl)-3-Oxo-3H-Spiro[2-Benzofuran-1,9'-Xanthene]-3',6'-Diyl Diacetate

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Properties Simple | Detailed

Formula C25H13Br4ClO7
IUPAC Name [6'-acetoxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-3'-yl] acetate
Molecular Mass 780.436 g·mol−1
Heat of Formation -821.4 ± 16.7 kJ·mol−1
Dipole Moment 3.72 ± 1.08 D
Volume 622.44 Å 3
Surface Area 504.66 Å 2
HOMO Energy -9.28 ± 0.55 eV
LUMO Energy -1.24 ± eV
Point Group Symmetry C1
Synonyms
  • 5-chloromethyleosin
  • 5-chloromethyleosin diacetate
  • [6'-acetyloxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxo-spiro[2-benzofuran-1,9'-xanthene]-3'-yl] ethanoate
  • [6'-acetyloxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
  • acetic acid [6'-acetoxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-keto-spiro[isobenzofuran-1,9'-xanthene]-3'-yl] ester
  • acetic acid [6'-acetoxy-2',4',5',7'-tetrabromo-5-(chloromethyl)-3-oxo-3'-spiro[isobenzofuran-1,9'-xanthene]yl] ester
  • cmeda
CAS Number(s)
  • 136832-64-9
InChIKey JWUXYHGBXYHBPQ-UHFFFAOYSA-N
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Elements H C O Br Cl