N-(2-Cyanoethyl)-2,2-Difluoro-N-Methyl-6-Nitro-2H-Chromene-4-Carbothioamide

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Properties Simple | Detailed

Formula C14H11F2N3O3S
IUPAC Name n-(2-cyanoethyl)-2,2-difluoro-n-methyl-6-nitro-chromene-4-carbothioamide
Molecular Mass 339.317 g·mol−1
Heat of Formation -277.0 ± 16.7 kJ·mol−1
Dipole Moment 5.90 ± 1.08 D
Volume 365.48 Å 3
Surface Area 312.21 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -1.91 ± eV
Point Group Symmetry C1
Synonyms
  • 2h-1-benzopyran-4-carbothioamide, n-(2-cyanoethyl)-2,2-bis(fluoromethyl)-6-nitro-
  • kc 399
  • kc-399
  • n-(2-cyanoethyl)-2,2-bisfluoromethyl-6-nitro-2h-1-benzopyran-4-carbothioamide
  • n-(2-cyanoethyl)-2,2-difluoro-n-methyl-6-nitro-4-chromenecarbothioamide
  • n-(2-cyanoethyl)-2,2-difluoro-n-methyl-6-nitro-chromene-4-carbothioamide
  • n-(2-cyanoethyl)-2,2-difluoro-n-methyl-6-nitrochromene-4-carbothioamide
CAS Number(s)
  • 152661-13-7
InChIKey PTRMOUZMKNYCQY-UHFFFAOYSA-N
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