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3,3-BIS(HYDROXYMETHYL)-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE, BIS(alpha,alpha,alpha-TRIFLUORO-m-TOLUATE)
SpectraBase Compound ID 2mSzsNAZaIm
InChI InChI=1S/C27H18F6O6/c28-26(29,30)18-7-3-5-16(11-18)23(35)38-14-25(13-37-21-10-2-1-9-20(21)22(25)34)15-39-24(36)17-6-4-8-19(12-17)27(31,32)33/h1-12H,13-15H2
InChIKey MBKAACLIWDNYCW-UHFFFAOYSA-N
Mol Weight 552.43 g/mol
Molecular Formula C27H18F6O6
Exact Mass 552.100757 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 4u2K3cab5gc
Name 3,3-BIS(HYDROXYMETHYL)-2,3-DIHYDRO-4H-1-BENZOPYRAN-4-ONE, BIS(alpha,alpha,alpha-TRIFLUORO-m-TOLUATE)
Source of Sample Bionet Research Ltd., Cornwall, England
Copyright Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H18F6O6
InChI InChI=1S/C27H18F6O6/c28-26(29,30)18-7-3-5-16(11-18)23(35)38-14-25(13-37-21-10-2-1-9-20(21)22(25)34)15-39-24(36)17-6-4-8-19(12-17)27(31,32)33/h1-12H,13-15H2
InChIKey MBKAACLIWDNYCW-UHFFFAOYSA-N
Instrument Name BRUKER AC-300
Melting Point 100-101C
Molecular Weight 552.43
Solvent CDCl3; Reference=TMS; Temperature 297K