2,4-DINITROBENZENESULFONIC ACID(89-02-1) 1H NMR
Product Name2,4-DINITROBENZENESULFONIC ACID
CAS89-02-1
Molecular FormulaC6H4N2O7S
Molecular Weight248.17
InChIInChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)
InChIKey OVOJUAKDTOOXRF-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC=C([N+]([O-])=O)C=C1[N+]([O-])=O
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MassMS-IW-3879 2,4-dinitrobenzenesulfonic acid C6H4N2O7S 2H2O (Mass of molecular ion: 248)
Source Temperature: 160 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 2.1 18.0 10.5 28.0 7.0 29.0 1.1 30.0 100.0 37.0 5.0 38.0 10.2 39.0 9.8 44.0 3.3 45.0 3.5 46.0 14.9 48.0 4.4 49.0 1.7 50.0 9.0 51.0 13.0 52.0 10.0 53.0 36.9 54.0 2.4 55.0 3.0 61.0 6.2 62.0 26.0 63.0 63.7 64.0 25.3 65.0 32.1 66.0 2.6 67.0 2.0 68.0 2.0 69.0 5.3 73.0 6.6 74.0 53.4 75.0 51.3 76.0 7.5 77.0 2.6 78.0 1.6 79.0 21.5 80.0 9.4 81.0 1.6 82.0 1.3 88.0 1.3 90.0 4.8 91.0 44.9 92.0 29.0 93.0 7.1 94.0 1.0 95.0 2.0 107.0 8.3 108.0 7.5 109.0 1.0 111.0 1.0 120.0 1.0 121.0 8.0 122.0 9.8 135.0 1.8 137.0 1.0 138.0 5.3 151.0 1.6 154.0 10.4 155.0 1.4 167.0 20.5 168.0 40.1 169.0 3.0 184.0 37.2 185.0 3.0 202.0 1.2 218.0 1.0 231.0 1.3 232.0 3.2 248.0 71.9 249.0 6.2 250.0 4.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H4 N2 O7 S 0.033 g : 0.5 ml DMSO-d6 2,4-dinitrobenzenesulfonic acid 
Assign. Shift(ppm)
A 8.576 B 8.426 C 8.110 D 5.48
Hz ppm Int.3428.47 8.579 207 3426.27 8.574 223 3373.05 8.441 108 3370.85 8.435 103 3364.50 8.419 118 3362.30 8.414 115 3245.24 8.121 196 3236.57 8.099 172 2199.71 5.505 72 2189.70 5.480 1000 2180.91 5.458 52 2180.54 5.457 52
in DMSO-d6
KBr disc
nujol mull
