4-Aminotoluene-3-sulfonic acid(88-44-8) MS
Product Name4-Aminotoluene-3-sulfonic acid
CAS88-44-8
Molecular FormulaC7H9NO3S
Molecular Weight187.22
InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKey LTPSRQRIPCVMKQ-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC(C)=CC=C1N
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MassMS-NW-3293 2-amino-5-methylbenzenesulfonic acid C7H9NO3S (Mass of molecular ion: 187)
Source Temperature: 230 °C Sample Temperature: 220 °C Direct, 75 eV
17.0 3.3 18.0 11.8 26.0 3.4 27.0 8.7 28.0 9.0 30.0 1.8 32.0 1.8 34.0 1.1 36.0 1.2 37.0 2.6 38.0 4.7 39.0 13.9 40.0 2.2 41.0 4.4 42.0 2.5 45.0 1.0 48.0 9.7 49.0 1.5 50.0 10.8 51.0 21.3 52.0 19.0 53.0 9.2 54.0 5.0 55.0 1.0 61.0 1.7 62.0 3.5 63.0 7.2 64.0 10.4 65.0 7.6 66.0 5.1 67.0 2.9 74.0 2.5 75.0 3.1 76.0 7.9 77.0 38.1 78.0 34.9 79.0 16.5 80.0 4.1 81.0 2.0 89.0 2.3 90.0 1.5 91.0 3.7 92.0 2.1 93.0 4.0 94.0 6.3 102.0 1.3 103.0 6.4 104.0 100.0 105.0 53.0 106.0 40.6 107.0 16.9 108.0 1.6 120.0 2.1 122.0 4.4 123.0 1.0 152.0 2.4 168.0 3.2 169.0 10.0 170.0 1.2 186.0 3.6 187.0 62.5 188.0 5.8 189.0 3.5
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H9 N O3 S 0.040 g : 0.5 ml DMSO-d6 2-amino-5-methylbenzenesulfonic acid 
Assign. Shift(ppm)
A 9.68 B 7.601 C 7.297 D 7.243 E 2.330
Hz ppm Int.3870.09 9.684 72 3038.79 7.604 233 3037.41 7.601 237 2922.36 7.313 86 2920.99 7.309 86 2914.28 7.293 160 2912.90 7.289 158 2897.80 7.251 299 2889.71 7.231 157 931.40 2.331 1000
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1H NMR 89.56 MHz C7 H9 N O3 S 0.041 g : 0.5 ml DMSO-d6 2-amino-5-methylbenzenesulfonic acid Assign. Shift(ppm)
A 7.9 B 7.60 C 7.28 D 7.25 E 2.330
Hz ppm Int.702.56 7.845 180 686.00 7.660 29 685.25 7.652 28 684.50 7.643 28 681.06 7.605 210 680.19 7.595 247 679.56 7.588 232 660.06 7.371 30 651.50 7.275 265 650.06 7.259 572 642.00 7.169 36 641.25 7.161 28 208.56 2.329 1000
in DMSO-d6
KBr disc
nujol mull
