4-Isothiocyanatophthalic Acid

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Properties Simple | Detailed

Formula C9H5NO4S
IUPAC Name 4-isothiocyanatophthalic acid
Molecular Mass 223.205 g·mol−1
Heat of Formation -459.2 ± 16.7 kJ·mol−1
Dipole Moment 2.68 ± 1.08 D
Volume 234.64 Å 3
Surface Area 227.75 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -1.93 ± eV
Point Group Symmetry C1
Synonyms
  • 1,2-benzenedicarboxylic acid, 4-isothiocyanato-
  • phthalyl-4-isothiocyanate
CAS Number(s)
  • 66753-48-8
InChIKey YPSMNKGZXOVHGT-UHFFFAOYSA-N
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