4-Nitrobenzenesulfonyl chloride(98-74-8) MS
Product Name4-Nitrobenzenesulfonyl chloride
CAS98-74-8
Molecular FormulaC6H4ClNO4S
Molecular Weight221.62
InChIInChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKey JXRGUPLJCCDGKG-UHFFFAOYSA-N
SmilesC1(S(Cl)(=O)=O)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-1379 p-nitrobenzenesulfonyl chloride C6H4ClNO4S (Mass of molecular ion: 221)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.2 28.0 1.8 30.0 8.0 36.0 1.6 37.0 1.7 38.0 3.6 39.0 3.2 44.0 1.0 45.0 1.5 48.0 2.5 50.0 32.9 51.0 5.5 52.0 1.5 53.0 1.1 56.0 1.0 61.0 1.1 62.0 2.0 63.0 6.1 64.0 9.0 65.0 1.3 69.0 1.9 70.0 1.6 73.0 1.7 74.0 10.3 75.0 43.4 76.0 33.6 77.0 6.3 92.0 13.4 93.0 1.4 95.0 1.0 99.0 4.4 101.0 1.4 111.0 3.1 113.0 1.1 122.0 55.4 123.0 5.7 175.0 2.1 186.0 100.0 187.0 7.9 188.0 5.4 221.0 9.2 223.0 3.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H4 Cl N O4 S 0.058 g : 0.5 ml CDCl3 p-nitrobenzenesulfonyl chloride 
Assign. Shift(ppm)
A 8.488 B 8.288
Hz ppm Int.768.63 8.583 52 766.63 8.560 435 766.00 8.553 264 764.31 8.535 174 759.69 8.483 230 757.38 8.457 957 755.44 8.436 211 753.25 8.411 28 747.13 8.343 189 745.19 8.321 1000 742.88 8.295 272 741.13 8.276 33 740.31 8.267 27 738.19 8.243 175 736.56 8.225 278 735.94 8.218 478 733.94 8.195 61
in CDCl3
CCl4 solution
KBr disc
nujol mull
