METHYL 4-NITROBENZENESULFONATE(6214-20-6) 1H NMR
Product NameMETHYL 4-NITROBENZENESULFONATE
CAS6214-20-6
Molecular FormulaC7H7NO5S
Molecular Weight217.2
InChIInChI=1S/C7H7NO5S/c1-13-14(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3
InChIKey RMNJNEUWTBBZPT-UHFFFAOYSA-N
SmilesC1(S(OC)(=O)=O)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-6940 methyl p-nitrobenzenesulfonate C7H7NO5S (Mass of molecular ion: 217)
Source Temperature: 160 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 11.1 18.0 2.3 28.0 3.2 29.0 2.9 30.0 19.2 31.0 1.6 37.0 1.5 38.0 4.2 39.0 5.0 41.0 1.9 45.0 1.8 50.0 41.0 51.0 6.7 52.0 2.4 53.0 1.5 59.0 1.0 61.0 1.1 62.0 2.8 63.0 13.6 64.0 13.5 65.0 4.3 67.0 2.9 69.0 1.8 70.0 1.5 73.0 1.7 74.0 13.9 75.0 48.4 76.0 35.6 77.0 18.7 78.0 1.6 79.0 100.0 80.0 4.0 81.0 5.3 83.0 1.0 84.0 1.1 92.0 28.7 93.0 4.3 95.0 4.2 96.0 1.0 107.0 2.5 108.0 2.7 111.0 2.1 122.0 46.7 123.0 20.9 124.0 1.9 139.0 1.9 141.0 4.5 171.0 23.3 172.0 2.1 173.0 1.3 186.0 24.1 187.0 5.8 188.0 1.7 201.0 1.6 217.0 72.9 218.0 6.9 219.0 4.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H7 N O5 S 0.035 g : 0.5 ml DMSO-d6 methyl p-nitrobenzenesulfonate 
Assign. Shift(ppm)
A 8.232 B 7.877 C 3.994
Hz ppm Int.3297.24 8.251 61 3294.92 8.245 488 3292.85 8.240 154 3288.09 8.228 165 3286.01 8.223 542 3284.30 8.218 87 3283.69 8.217 91 3154.54 7.894 74 3152.22 7.888 558 3150.27 7.883 162 3145.39 7.871 159 3143.31 7.866 479 3140.99 7.860 61 1596.44 3.995 1000
in CDCl3
in DMSO-d6
KBr disc
nujol mull
