4-Nitrotoluene-2-sulfonic Acid(121-03-9) 13C NMR
Product Name4-Nitrotoluene-2-sulfonic Acid
CAS121-03-9
Molecular FormulaC7H7NO5S
Molecular Weight217.2
InChIInChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKey ZDTXQHVBLWYPHS-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC([N+]([O-])=O)=CC=C1C
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MassMS-IW-3896 2-methyl-5-nitrobenzenesulfonic acid C7H7NO5S 2H2O (Mass of molecular ion: 217)
Source Temperature: 160 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.9 27.0 1.8 28.0 1.7 30.0 10.1 38.0 2.5 39.0 16.6 40.0 2.3 41.0 1.4 43.0 3.7 45.0 1.7 50.0 5.4 51.0 15.5 52.0 7.4 53.0 5.9 55.0 1.8 61.0 1.9 62.0 8.8 63.0 36.4 64.0 8.6 65.0 5.4 66.0 2.8 67.0 1.8 69.0 1.7 74.0 2.6 75.0 2.7 76.0 1.9 77.0 48.9 78.0 16.7 79.0 5.9 81.0 1.4 85.0 1.2 86.0 2.2 87.0 2.7 88.0 1.7 89.0 51.1 90.0 11.4 91.0 1.3 94.0 2.0 95.0 3.7 97.0 6.0 105.0 48.9 106.0 9.5 107.0 3.7 108.0 1.0 109.0 1.0 121.0 1.0 123.0 16.2 124.0 1.4 125.0 2.4 135.0 34.0 136.0 6.1 151.0 1.4 170.0 3.8 171.0 13.3 172.0 1.4 181.0 1.4 182.0 20.0 183.0 2.0 184.0 1.3 187.0 2.3 199.0 5.0 200.0 16.9 201.0 3.5 202.0 1.1 217.0 100.0 218.0 9.3 219.0 5.8
400 MHz in D2O
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1H NMR 399.65 MHz C7 H7 N O5 S 0.048 g : 0.5 ml D2O 2-methyl-5-nitrobenzenesulfonic acid 
Assign. Shift(ppm)
A 8.579 B 8.150 C 7.491 E 2.698 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.3429.93 8.583 203 3427.61 8.577 208 3262.82 8.165 122 3260.25 8.158 118 3254.39 8.144 130 3251.83 8.137 125 2998.17 7.502 150 2997.80 7.502 150 2989.75 7.481 141 2989.38 7.480 141 1078.25 2.698 1000
in D2O
KBr disc
nujol mull
