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3,5-Dinitro-p-toluic acid

View entire compound with spectra: 4 NMR, 3 FTIR, 1 Raman, and 1 MS (GC)

3,5-Dinitro-p-toluic acid
SpectraBase Compound ID JXxTWitpT08
InChI InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey LZWWZQXBKVZKIP-UHFFFAOYSA-N
Mol Weight 226.14 g/mol
Molecular Formula C8H6N2O6
Exact Mass 226.022586 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 5OVw0VCG1BM
Name 4-Methyl-3,5-dinitrobenzoic acid
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 136883
CAS Registry Number 16533-71-4
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C8H6N2O6
InChI InChI=1S/C8H6N2O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey LZWWZQXBKVZKIP-UHFFFAOYSA-N
Observed nucleus 13C
Purity 98%
Solvent DMSO-d6
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 3,5-Dinitro-4-methylbenzoic acid 3,5-Dinitro-p-toluic acid
Wiley ID SIAL_13CNMR_001068