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5-tert-Butyl-7-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-3,3-bis(trifluoromethyl)-3H-2,1-benzoxathiole 1-oxide

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5-tert-Butyl-7-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-3,3-bis(trifluoromethyl)-3H-2,1-benzoxathiole 1-oxide
SpectraBase Compound ID EDPSnKJOhjF
InChI InChI=1S/C16H12F12O3S/c1-10(2,3)6-4-7(11(29,13(17,18)19)14(20,21)22)9-8(5-6)12(15(23,24)25,16(26,27)28)31-32(9)30/h4-5,29H,1-3H3
InChIKey NLAIVGDAAVEJGL-UHFFFAOYSA-N
Mol Weight 512.31 g/mol
Molecular Formula C16H12F12O3S
Exact Mass 512.031553 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5WF5ubY9do6
Name 5-tert-Butyl-7-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-3,3-bis(trifluoromethyl)-3H-2,1-benzoxathiole 1-oxide
CAS Registry Number 84649-59-2
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C16H12F12O3S
InChI InChI=1S/C16H12F12O3S/c1-10(2,3)6-4-7(11(29,13(17,18)19)14(20,21)22)9-8(5-6)12(15(23,24)25,16(26,27)28)31-32(9)30/h4-5,29H,1-3H3
InChIKey NLAIVGDAAVEJGL-UHFFFAOYSA-N
Literature Reference C.W. Perkins, S.R. Wilson, J.C.Martin, J. Am. Chem. Soc. 107, 3209 (1985).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent Acetone-D6