3,5-Dinitrobenzoic acid(99-34-3) ESR
Product Name3,5-Dinitrobenzoic acid
CAS99-34-3
Molecular FormulaC7H4N2O6
Molecular Weight212.12
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
InChIKey VYWYYJYRVSBHJQ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1
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MassMS-NW-0474 3,5-dinitrobenzoic acid C7H4N2O6 (Mass of molecular ion: 212)
Source Temperature: 200 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 1.9 27.0 1.0 28.0 2.6 29.0 1.3 30.0 100.0 37.0 3.9 38.0 5.9 39.0 4.4 44.0 1.7 45.0 6.9 46.0 2.5 49.0 1.4 50.0 16.9 51.0 4.5 52.0 6.0 53.0 7.3 55.0 2.5 61.0 3.5 62.0 7.0 63.0 16.9 64.0 14.3 65.0 2.0 66.0 3.2 69.0 5.8 73.0 5.6 74.0 42.1 75.0 70.5 76.0 7.8 77.0 1.1 79.0 2.2 80.0 2.8 82.0 1.3 90.0 1.5 91.0 4.3 92.0 11.7 93.0 2.6 101.0 4.9 102.0 12.9 103.0 3.9 108.0 1.8 119.0 43.6 120.0 28.6 121.0 4.2 136.0 15.1 137.0 1.4 148.0 1.8 149.0 3.6 166.0 28.0 167.0 2.5 168.0 1.1 182.0 1.3 195.0 2.6 196.0 3.0 212.0 79.6 213.0 7.1 214.0 1.3
400 MHz in DMSO-d6
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 N2 O6 0.039 g : 0.5 ml DMSO-d6 3,5-dinitrobenzoic acid 
Assign. Shift(ppm)
A 13.6 B 9.026 C 8.902
Hz ppm Int.3609.85 9.033 245 3607.65 9.028 484 3605.45 9.022 270 3561.12 8.911 23 3559.11 8.906 1000 3556.91 8.901 975
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1H NMR 89.56 MHz C7 H4 N2 O6 0.048 g : 0.5 ml CDCl3 3,5-dinitrobenzoic acid Assign. Shift(ppm)
A 13. B 9.014 C 8.889
Hz ppm Int.809.86 9.043 158 807.62 9.018 310 805.66 8.996 298 797.17 8.901 1000 795.02 8.877 670
in DMSO-d6
KBr disc
nujol mull
4880 A,150M,powder
ANION RADICAL, ELECTROREDUCTION IN DMF
