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2-(4-Bromophenoxy)ethanol, heptafluorobutyrate
SpectraBase Compound ID HZrMdq66wOF
InChI InChI=1S/C12H8BrF7O3/c13-7-1-3-8(4-2-7)22-5-6-23-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2
InChIKey KLQLCLYUPABDKN-UHFFFAOYSA-N
Mol Weight 413.09 g/mol
Molecular Formula C12H8BrF7O3
Exact Mass 411.954504 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BfoxPB6dMWr
Name 2-(4-Bromophenoxy)ethanol, heptafluorobutyrate
Comments Computed using SmartSpectra Model v1.42
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Exact Mass 411.954504256 u
Formula C12H8BrF7O3
InChI InChI=1S/C12H8BrF7O3/c13-7-1-3-8(4-2-7)22-5-6-23-9(21)10(14,15)11(16,17)12(18,19)20/h1-4H,5-6H2
InChIKey KLQLCLYUPABDKN-UHFFFAOYSA-N
Molecular Weight 413.086 g/mol
SMILES C1(=CC=C(C=C1)Br)OCCOC(=O)C(C(C(F)(F)F)(F)F)(F)F
Spectrum/Structure Validation Score (Vapor Phase IR) 0.919015