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Hydroxymethyl 3-methylbenzo[B]thien-2-yl ketone, 2,4-dichlorobenzoate

View entire compound with spectra: 3 NMR, and 1 FTIR

Hydroxymethyl 3-methylbenzo[B]thien-2-yl ketone, 2,4-dichlorobenzoate
SpectraBase Compound ID FsVwRecbMhR
InChI InChI=1S/C18H12Cl2O3S/c1-10-12-4-2-3-5-16(12)24-17(10)15(21)9-23-18(22)13-7-6-11(19)8-14(13)20/h2-8H,9H2,1H3
InChIKey HIDIQCJPMCADBJ-UHFFFAOYSA-N
Mol Weight 379.26 g/mol
Molecular Formula C18H12Cl2O3S
Exact Mass 377.988421 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DpJpoXwCAFP
Name Hydroxymethyl 3-methylbenzo[B]thien-2-yl ketone, 2,4-dichlorobenzoate
Comments Computed using HOSE algorithm
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Exact Mass 377.988420817 u
Formula C18H12Cl2O3S
InChI InChI=1S/C18H12Cl2O3S/c1-10-12-4-2-3-5-16(12)24-17(10)15(21)9-23-18(22)13-7-6-11(19)8-14(13)20/h2-8H,9H2,1H3
InChIKey HIDIQCJPMCADBJ-UHFFFAOYSA-N
Molecular Weight 379.257 g/mol
SMILES C=12C=CC=CC1SC(=C2C)C(COC(C=1C(=CC(=CC1)Cl)Cl)=O)=O