Product Name3,4-Dinitrobenzoic acid
CAS528-45-0
Molecular FormulaC7H4N2O6
Molecular Weight212.12
InChIInChI=1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)
InChIKey OMVRRHJJQILIJX-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C([N+]([O-])=O)C([N+]([O-])=O)=C1
Mass
MS-NW-0502 3,4-dinitrobenzoic acid C7H4N2O6 (Mass of molecular ion: 212)
Source Temperature: 230 °C Sample Temperature: 140 °C Direct, 75 eV
27.0 1.1 28.0 1.7 29.0 1.0 30.0 100.0 37.0 2.4 38.0 5.4 39.0 9.2 40.0 1.1 44.0 1.0 45.0 6.7 46.0 4.5 50.0 9.6 51.0 7.6 52.0 9.1 53.0 7.3 55.0 2.2 61.0 1.8 62.0 5.4 63.0 17.8 64.0 9.5 65.0 1.8 66.0 1.6 67.0 1.1 68.0 2.1 69.0 1.4 70.0 1.4 71.0 1.4 73.0 2.5 74.0 16.2 75.0 19.4 76.0 2.5 77.0 2.2 79.0 3.8 80.0 5.3 91.0 3.9 92.0 2.6 93.0 2.3 96.0 3.7 102.0 2.7 103.0 9.0 104.0 1.2 108.0 3.4 119.0 8.6 120.0 2.9 121.0 1.6 124.0 1.0 136.0 3.8 138.0 1.7 166.0 4.8 195.0 1.0 196.0 1.0 212.0 26.6 213.0 2.4
90 MHz in DMSO-d6
1H NMR | 89.56 MHz |
C7 H4 N2 O6 | 0.036 g : 0.5 ml DMSO-d6 |
3,4-dinitrobenzoic acid |
Assign. Shift(ppm) |
Hz ppm Int.
769.90 8.597 547 769.38 8.591 538 768.27 8.579 764 764.17 8.533 27 762.12 8.510 241 760.50 8.492 111 758.45 8.469 39 756.82 8.451 32 753.83 8.418 770 752.21 8.399 696 749.13 8.365 1000 748.62 8.359 797 740.84 8.272 220 740.33 8.267 171
in DMSO-d6
KBr disc
nujol mull
3,4-Dinitrobenzoic acid(528-45-0) 1H NMR Atlas of Related Products
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