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3,5-Ditert-butyl-2-nitro-benzoic acid

View entire compound with spectra: 1 NMR, 2 FTIR, 1 Raman, and 1 MS (GC)

3,5-Ditert-butyl-2-nitro-benzoic acid
SpectraBase Compound ID LsIWSFoXkRE
InChI InChI=1S/C15H21NO4/c1-14(2,3)9-7-10(13(17)18)12(16(19)20)11(8-9)15(4,5)6/h7-8H,1-6H3,(H,17,18)
InChIKey IIOVBZVYKBDMNE-UHFFFAOYSA-N
Mol Weight 279.34 g/mol
Molecular Formula C15H21NO4
Exact Mass 279.147058 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 5Klp5FvL7BQ
Name 3,5-di-Tert-butyl-2-nitrobenzoic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 279.147058156 u
Formula C15H21NO4
InChI InChI=1S/C15H21NO4/c1-14(2,3)9-7-10(13(17)18)12(16(19)20)11(8-9)15(4,5)6/h7-8H,1-6H3,(H,17,18)
InChIKey IIOVBZVYKBDMNE-UHFFFAOYSA-N
Molecular Weight 279.336 g/mol
SMILES OC(C=1C=C(C=C(C1N(=O)=O)C(C)(C)C)C(C)(C)C)=O
Spectrum/Structure Validation Score (Raman) 0.975902