Pnu-120,596

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Properties Simple | Detailed

Formula C13H14ClN3O4
IUPAC Name 1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-methylisoxazol-3-yl)urea
Molecular Mass 311.721 g·mol−1
Heat of Formation -328.7 ± 16.7 kJ·mol−1
Dipole Moment 7.94 ± 1.08 D
Volume 339.85 Å 3
Surface Area 321.04 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.47 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(5-chloro-2,4-dimethoxy-phenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
  • 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-1,2-oxazol-3-yl)urea
  • 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-methyl-3-isoxazolyl)urea
  • pnu-120596
InChIKey CEIIEALEIHQDBX-UHFFFAOYSA-N
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Elements H C N O Cl