(2E)-1,1,1-Trifluoro-4-Oxo-4-Phenyl-2-Buten-2-Yl 4-(Methylsulfanyl)Benzoate

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Properties Simple | Detailed

Formula C18H13F3O3S
IUPAC Name [(e)-3-oxo-3-phenyl-1-(trifluoromethyl)prop-1-enyl] 4-methylsulfanylbenzoate
Molecular Mass 366.354 g·mol−1
Heat of Formation -865.5 ± 16.7 kJ·mol−1
Dipole Moment 4.54 ± 1.08 D
Volume 391.72 Å 3
Surface Area 355.76 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 1.72 ± eV
Point Group Symmetry C1
Synonyms
  • 1-benzoyl-2-(4-methylthio)benzoyloxyethene
  • 4-(methylthio)benzoic acid [(e)-3-keto-3-phenyl-1-(trifluoromethyl)prop-1-enyl] ester
  • 4-(methylthio)benzoic acid [(e)-3-oxo-3-phenyl-1-(trifluoromethyl)prop-1-enyl] ester
  • [(e)-1,1,1-trifluoro-4-oxo-4-phenyl-but-2-en-2-yl] 4-methylsulfanylbenzoate
  • [(e)-3-oxo-3-phenyl-1-(trifluoromethyl)prop-1-enyl] 4-methylsulfanylbenzoate
  • benzoic acid, 4-(methylthio)-, 3-oxo-3-phenyl-1-(trifluoromethyl)-1-propenyl ester
  • btme-1,2,2
CAS Number(s)
  • 149172-66-7
InChIKey FYOXXDMISXLCKD-LFIBNONCSA-N
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