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3-Bromo-7-hydroxy-4-methyl-8-(2-mercaptopropionyl)coumarin, 8(1-pyrrolidinecarbodithioate)

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

3-Bromo-7-hydroxy-4-methyl-8-(2-mercaptopropionyl)coumarin, 8(1-pyrrolidinecarbodithioate)
SpectraBase Compound ID J5GMDvmFjoh
InChI InChI=1S/C18H18BrNO4S2/c1-9-11-5-6-12(21)13(16(11)24-17(23)14(9)19)15(22)10(2)26-18(25)20-7-3-4-8-20/h5-6,10,21H,3-4,7-8H2,1-2H3
InChIKey VNVJKNMDNWOMSC-UHFFFAOYSA-N
Mol Weight 456.37 g/mol
Molecular Formula C18H18BrNO4S2
Exact Mass 454.986063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Lfty3pDhLtQ
Name 3-BROMO-7-HYDROXY-4-METHYL-8-(2-MERCAPTOPROPIONYL)COUMARIN,8-(1-PYRROLIDINECARBODITHIOATE)
Source of Sample A. Cascaval, Polytechnic Institute of Iassy, Iasi, Romania
Copyright Copyright © 1980, 1981-2025 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H18BrNO4S2
InChI InChI=1S/C18H18BrNO4S2/c1-9-11-5-6-12(21)13(16(11)24-17(23)14(9)19)15(22)10(2)26-18(25)20-7-3-4-8-20/h5-6,10,21H,3-4,7-8H2,1-2H3
InChIKey VNVJKNMDNWOMSC-UHFFFAOYSA-N
Melting Point 188-190C
Molecular Weight 456.39
Solvent Polysol; Reference=TMS Spectrometer= Varian CFT-20