(4-Isothiocyanatobutyl)Benzene

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Properties Simple | Detailed

Formula C11H13NS
IUPAC Name 4-isothiocyanatobutylbenzene
Molecular Mass 191.293 g·mol−1
Heat of Formation 167.1 ± 16.7 kJ·mol−1
Dipole Moment 4.76 ± 1.08 D
Volume 250.43 Å 3
Surface Area 246.65 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -0.70 ± eV
Point Group Symmetry C1
Synonyms
  • 4-phenylbutyl isothiocyanate
CAS Number(s)
  • 61499-10-3
InChIKey CCBQOLFAKKAMLD-UHFFFAOYSA-N
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Elements H S C N