Methyl 2-Isothiocyanatobenzoate

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Properties Simple | Detailed

Formula C9H7NO2S
IUPAC Name methyl 2-isothiocyanatobenzoate
Molecular Mass 193.222 g·mol−1
Heat of Formation -83.0 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 220.49 Å 3
Surface Area 218.86 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
Synonyms
  • 2-isothiocyanatobenzoic acid methyl ester
CAS Number(s)
  • 16024-82-1
InChIKey UNXVHBOJSCWVCD-UHFFFAOYSA-N
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