Ethyl benzenesulphonate(515-46-8) IR1
Product NameEthyl benzenesulphonate
CAS515-46-8
Molecular FormulaC8H10O3S
Molecular Weight186.23
InChIInChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey XDRMBCMMABGNMM-UHFFFAOYSA-N
SmilesC1(S(OCC)(=O)=O)=CC=CC=C1
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MassMS-NW-5024 ethyl benzenesulfonate C8H10O3S (Mass of molecular ion: 186)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 1.5 18.0 1.6 26.0 2.2 27.0 7.3 28.0 2.8 29.0 8.8 39.0 3.5 43.0 1.3 45.0 5.7 50.0 8.3 51.0 28.0 52.0 2.0 64.0 1.6 65.0 4.3 66.0 3.3 74.0 2.2 75.0 2.0 76.0 2.8 77.0 100.0 78.0 28.6 79.0 2.0 93.0 1.4 94.0 18.3 95.0 1.2 110.0 1.2 141.0 62.5 142.0 17.2 143.0 4.8 158.0 10.2 159.0 1.1 171.0 3.3 186.0 13.8 187.0 1.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H10 O3 S 10.5 mol% in CDCl3 ethyl benzenesulfonate 
Assign. Shift(ppm)
A 7.90 B 7.43 to 7.79 C 1.29 D 4.12
Hz ppm Int.713.56 7.968 175 712.00 7.950 178 710.13 7.930 107 709.13 7.918 85 708.25 7.909 77 706.19 7.886 163 705.13 7.874 86 703.88 7.860 276 702.25 7.842 55 688.50 7.688 67 687.31 7.675 81 686.94 7.671 76 685.06 7.650 71 683.88 7.637 186 682.63 7.623 341 682.19 7.618 343 680.31 7.597 150 679.25 7.585 158 676.75 7.557 104 675.69 7.545 117 675.13 7.539 158 674.69 7.534 155 672.81 7.513 35 672.00 7.504 33 671.19 7.495 37 669.63 7.477 57 666.13 7.438 35 380.25 4.246 128 373.00 4.165 471 365.88 4.086 493 358.94 4.008 151 122.56 1.369 483 115.56 1.291 1000 108.38 1.211 422
in CDCl3
CCl4 solution
liquid film
