4-Chlorobenzenesulfonic acid(98-66-8) IR3
Product Name4-Chlorobenzenesulfonic acid
CAS98-66-8
Molecular FormulaC6H5ClO3S
Molecular Weight192.62
InChIInChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey RJWBTWIBUIGANW-UHFFFAOYSA-N
SmilesC1(S(O)(=O)=O)=CC=C(Cl)C=C1
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MassMS-NW-0380 p-chlorobenzenesulfonic acid C6H5ClO3S (Mass of molecular ion: 192)
Source Temperature: 150 °C Sample Temperature: 120 °C Direct, 75 eV
17.0 1.2 18.0 6.1 27.0 1.0 28.0 1.2 37.0 3.0 38.0 4.5 39.0 4.7 45.0 1.3 48.0 4.2 49.0 2.3 50.0 29.3 51.0 12.4 53.0 1.1 61.0 2.7 62.0 2.2 63.0 5.7 64.0 5.4 65.0 11.9 69.0 2.0 73.0 7.3 74.0 18.6 75.0 62.0 76.0 11.1 77.0 2.7 80.0 5.9 81.0 1.6 84.0 2.5 85.0 6.9 86.0 1.0 87.0 2.3 92.0 1.6 93.0 2.2 94.0 1.2 99.0 27.3 100.0 6.8 101.0 9.1 102.0 2.1 108.0 2.1 110.0 3.4 111.0 71.5 112.0 6.9 113.0 23.1 114.0 1.9 127.0 26.9 128.0 97.0 129.0 14.5 130.0 31.4 131.0 2.4 135.0 3.1 158.0 1.0 159.0 1.3 175.0 10.6 177.0 4.1 192.0 100.0 193.0 7.6 194.0 37.2 195.0 2.8 196.0 1.7
90 MHz in D2O
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1H NMR 89.56 MHz C6 H5 Cl O3 S 0.050 g : 0.5 ml D2O p-chlorobenzenesulfonic acid 
Assign. Shift(ppm)
A 7.801 B 7.537 THE SOLVENT SIGNAL REMOVED.
Hz ppm Int.704.44 7.866 516 702.63 7.846 206 697.63 7.790 312 695.81 7.770 960 693.69 7.746 209 680.00 7.593 245 677.94 7.570 1000 676.31 7.552 284 676.00 7.549 285 671.00 7.493 233 669.50 7.476 508
in D2O
KBr disc
liquid film
nujol mull
