S-Benzyl 2-[(2,2,3,3,4,4,4-Heptafluorobutanoyl)Amino]Benzenecarbothioate

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Properties Simple | Detailed

Formula C18H12F7NO2S
IUPAC Name s-benzyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate
Molecular Mass 439.347 g·mol−1
Heat of Formation -1602.1 ± 16.7 kJ·mol−1
Dipole Moment 3.58 ± 1.08 D
Volume 445.93 Å 3
Surface Area 336.9 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy -1.10 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)thiobenzoic acid s-(benzyl) ester
  • 2-[(2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino]benzenecarbothioic acid s-(phenylmethyl) ester
  • benzenecarbothioic acid, 2-((2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino)-, s-(phenylmethyl) ester
  • s-(phenylmethyl) 2-((2,2,3,3,4,4,4-heptafluoro-1-oxobutyl)amino)benzenecarbothioate
  • s-(phenylmethyl) 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)benzenecarbothioate
  • tbhba
  • thiobenzyl n-heptafluorobutyrylanthranilate
CAS Number(s)
  • 82422-25-1
InChIKey QQIQOXWHMJDAHF-UHFFFAOYSA-N
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