2-[(1-Oxo-1H-Isochromen-3-Yl)Methyl]Benzoic Acid

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Properties Simple | Detailed

Formula C17H13O4+
IUPAC Name 2-[(1-oxoisochromen-3-yl)methyl]benzoic acid
Molecular Mass 281.283 g·mol−1
Heat of Formation -461.2 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 319.2 Å 3
Surface Area 285.01 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(1-ketoisochromen-3-yl)methyl]benzoic acid
  • 2-[(1-oxo-3-isochromenyl)methyl]benzoic acid
  • alpha-(1-oxo-1h-2-benzopyran-3-yl)-o-toluic acid
  • benzoic acid, 2-((1-oxo-1h-2-benzopyran-3-yl)methyl)-
  • f 1375
  • o-toluic acid, alpha-(1-oxo-1h-2-benzopyran-3-yl)-
CAS Number(s)
  • 5982-23-0
InChIKey GCFOLLWPQAGLCM-UHFFFAOYSA-N
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Elements H C O