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

Molecule SVG Image

Properties Simple | Detailed

Formula C14H16ClN3O2
IUPAC Name (1r)-1-(4-aza-1-azonia-2-azanidacyclopenta-3,5-dien-1-yl)-1-(4-chlorophenoxy)-3,3-dimethyl-butan-2-one
Molecular Mass 293.749 g·mol−1
Heat of Formation -54.3 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 344.45 Å 3
Surface Area 296.86 Å 2
HOMO Energy -9.35 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (1r)-1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
  • 2-butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)-, (1r)-
CAS Number(s)
  • 73804-20-3
InChIKey WURBVZBTWMNKQT-CYBMUJFWSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C N O Cl