5-Nitroisophthalic acid(618-88-2) MS
Product Name5-Nitroisophthalic acid
CAS618-88-2
Molecular FormulaC8H5NO6
Molecular Weight211.13
InChIInChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
InChIKey NBDAHKQJXVLAID-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC([N+]([O-])=O)=CC(C(O)=O)=C1
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MassMS-NW-9220 5-nitroisophthalic acid C8H5NO6 (Mass of molecular ion: 211)
Source Temperature: 220 °C Sample Temperature: 150 °C Direct, 75 eV
18.0 2.1 27.0 2.4 28.0 3.0 30.0 14.1 37.0 1.4 38.0 1.8 39.0 6.9 44.0 1.3 45.0 4.5 50.0 6.6 51.0 4.1 53.0 8.8 55.0 2.2 62.0 2.0 63.0 5.7 64.0 2.7 65.0 24.5 66.0 2.1 69.0 3.6 73.0 2.1 74.0 14.3 75.0 19.0 76.0 1.9 79.0 1.2 81.0 25.4 82.0 1.5 91.0 3.5 92.0 1.9 93.0 1.1 97.0 1.5 101.0 1.6 102.0 4.3 107.0 3.2 109.0 7.5 119.0 14.4 120.0 9.7 121.0 1.1 125.0 1.4 135.0 1.0 136.0 1.4 137.0 3.5 147.0 4.3 148.0 7.5 153.0 4.1 163.0 3.1 165.0 59.9 166.0 6.0 167.0 1.1 181.0 13.5 182.0 1.2 194.0 5.7 195.0 1.5 211.0 100.0 212.0 9.9 213.0 1.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 N O6 0.037 g : 0.5 ml DMSO-d6 5-nitroisophthalic acid 
Assign. Shift(ppm)
A 8.743 B 8.710
Hz ppm Int.3495.03 8.746 865 3493.50 8.742 1000 3482.51 8.714 335 3480.99 8.711 451 3479.46 8.707 229
in DMSO-d6
KBr disc
nujol mull
