(3R)-5-Chloro-8-Hydroxy-3-Methyl-1-Oxo-3,4-Dihydro-1H-Isochromene-7-Carboxylic Acid

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Properties Simple | Detailed

Formula C11H9ClO5
IUPAC Name (3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carboxylic acid
Molecular Mass 256.639 g·mol−1
Heat of Formation -884.8 ± 16.7 kJ·mol−1
Dipole Moment 4.82 ± 1.08 D
Volume 261.24 Å 3
Surface Area 242.39 Å 2
HOMO Energy -9.82 ± 0.55 eV
LUMO Energy -1.50 ± eV
Point Group Symmetry C1
Synonyms
  • (3r)-5-chloro-8-hydroxy-1-keto-3-methyl-isochroman-7-carboxylic acid
  • (3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-7-isochromancarboxylic acid
  • (3r)-5-chloro-8-hydroxy-3-methyl-1-oxo-isochroman-7-carboxylic acid
  • (3r)-5-chloro-8-hydroxy-3-methyl-1-oxoisochroman-7-carboxylic acid
  • (r)-5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-1h-2-benzopyran-7-carboxylic acid
  • 1h-2-benzopyran-7-carboxylic acid, 5-chloro-3,4-dihydro-8-hydroxy-3-methyl-1-oxo-, (r)-
  • ochratoxin alpha
CAS Number(s)
  • 19165-63-0
InChIKey OSFWJKYWJMZKSM-SCSAIBSYSA-N
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Elements H C O Cl