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3,4-Dichlorobenzoic acid, (2-methylsulfanyl-6-phenylpyrimidin-4-yl) ester

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3,4-Dichlorobenzoic acid, (2-methylsulfanyl-6-phenylpyrimidin-4-yl) ester
SpectraBase Compound ID 7UEQuwp2BIE
InChI InChI=1S/C18H12Cl2N2O2S/c1-25-18-21-15(11-5-3-2-4-6-11)10-16(22-18)24-17(23)12-7-8-13(19)14(20)9-12/h2-10H,1H3
InChIKey ABANATKAMJMRJU-UHFFFAOYSA-N
Mol Weight 391.27 g/mol
Molecular Formula C18H12Cl2N2O2S
Exact Mass 389.999654 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2KTTdQczg7k
Name 3,4-Dichlorobenzoic acid, (2-methylsulfanyl-6-phenylpyrimidin-4-yl) ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 389.999654206 u
Formula C18H12Cl2N2O2S
InChI InChI=1S/C18H12Cl2N2O2S/c1-25-18-21-15(11-5-3-2-4-6-11)10-16(22-18)24-17(23)12-7-8-13(19)14(20)9-12/h2-10H,1H3
InChIKey ABANATKAMJMRJU-UHFFFAOYSA-N
Molecular Weight 391.272 g/mol
SMILES C1=CC=C(C=C1)C1=CC(=NC(=N1)SC)OC(C1=CC(Cl)=C(C=C1)Cl)=O