3-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-1H-Pyrazole-4-Carbonitrile

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Properties Simple | Detailed

Formula C11H5Cl2F3N4
IUPAC Name 3-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-1-ium-2-ide-4-carbonitrile
Molecular Mass 321.085 g·mol−1
Heat of Formation -269.2 ± 16.7 kJ·mol−1
Dipole Moment 2.51 ± 1.08 D
Volume 311.08 Å 3
Surface Area 284.75 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy -2.28 ± eV
Point Group Symmetry C1
Synonyms
  • 1h-pyrazole-4-carbonitrile, 3-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-
  • 3-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-pyrazolecarbonitrile
  • 5-amino-4-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole
  • m&b 39279
  • m&b-39279
CAS Number(s)
  • 111234-77-6
InChIKey VVCQCVLBNUXZID-UHFFFAOYSA-N
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Elements H N F C Cl