(1S,2R)-1-(4-Chlorophenoxy)-3,3-Dimethyl-1-(1H-1,2,4-Triazol-1-Yl)-2-Butanol

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Formula C14H18ClN3O2
IUPAC Name (1s,2r)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Molecular Mass 295.765 g·mol−1
Heat of Formation -144.4 ± 16.7 kJ·mol−1
Dipole Moment 4.22 ± 1.08 D
Volume 349.57 Å 3
Surface Area 300.38 Å 2
HOMO Energy -9.52 ± 0.55 eV
LUMO Energy -0.56 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,2r)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
  • 1h-1,2,4-triazole-1-ethanol, beta-(4-chlorophenoxy)-alpha-(1,1-dimethylethyl)-, (r*,s*)-(+-)-
CAS Number(s)
  • 89482-17-7
InChIKey BAZVSMNPJJMILC-STQMWFEESA-N
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Elements H C N O Cl