1-(4-Chlorophenyl)-3-Cyano-2-[(3R,4S)-6-Cyano-3-Hydroxy-2,2-Dimethyl-3,4-Dihydro-2H-Chromen-4-Yl]Guanidine

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Properties Simple | Detailed

Formula C20H18ClN5O2
IUPAC Name 1-(4-chlorophenyl)-3-cyano-2-[(3r,4s)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine
Molecular Mass 395.842 g·mol−1
Heat of Formation 131.7 ± 16.7 kJ·mol−1
Dipole Moment 7.33 ± 1.08 D
Volume 460.27 Å 3
Surface Area 396.09 Å 2
HOMO Energy -9.15 ± 0.55 eV
LUMO Energy -0.80 ± eV
Point Group Symmetry C1
Synonyms
  • 1-(4-chlorophenyl)-3-cyano-2-[(3r,4s)-6-cyano-3-hydroxy-2,2-dimethyl-4-chromanyl]guanidine
  • 1-(4-chlorophenyl)-3-cyano-2-[(3r,4s)-6-cyano-3-hydroxy-2,2-dimethyl-chroman-4-yl]guanidine
  • 1-(4-chlorophenyl)-3-cyano-2-[(3r,4s)-6-cyano-3-hydroxy-2,2-dimethylchroman-4-yl]guanidine
  • bms 180426
  • bms 180448
  • guanidine, n-(4-chlorophenyl)-n'-cyano-n''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl)-, trans-
  • trans-n-(4-chlorophenyl)-n'-cyano-n''-(6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2h-1-benzopyran-4-yl)guanidine
CAS Number(s)
  • 144264-47-1
InChIKey VLICJSLDCJXZBG-ZWKOTPCHSA-N
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