7-Chloro-4-Sulfanylquinoline-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C10H15ClNO2S+
IUPAC Name 7-chloro-4-thioxo-3,5,6,8-tetrahydro-1h-quinoline-2,3,4a,5,6,7,8,8a-octaide-2-carboxylic acid
Molecular Mass 248.750 g·mol−1
Heat of Formation -139.7 ± 16.7 kJ·mol−1
Dipole Moment 4.85 ± 1.08 D
Volume 247.98 Å 3
Surface Area 234.72 Å 2
HOMO Energy -8.55 ± 0.55 eV
LUMO Energy 1.01 ± eV
Point Group Symmetry Cs
Synonyms
  • 2-quinolinecarboxylic acid, 7-chloro-4-mercapto-
  • 7-chloro-4-mercapto-2-quinolinecarboxylic acid
  • 7-chloro-4-sulfanylidene-1h-quinoline-2-carboxylic acid
  • 7-chloro-4-thioxo-1h-quinoline-2-carboxylic acid
  • 7-chloro-thiokynurenate
  • 7-chloro-thiokynurenic acid
  • 7-chlorothiokynurenic acid
  • 7-cl-thio-kyna
  • 7-cl-thio-kynurenate
CAS Number(s)
  • 135025-56-8
InChIKey KSCOHHUVHWAXLK-UHFFFAOYSA-N
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