4-Bromobenzenesulfonyl chloride(98-58-8) MS
Product Name4-Bromobenzenesulfonyl chloride
CAS98-58-8
Molecular FormulaC6H4BrClO2S
Molecular Weight255.52
InChIInChI=1S/C6H4BrClO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H
InChIKey KMMHZIBWCXYAAH-UHFFFAOYSA-N
SmilesC1(S(Cl)(=O)=O)=CC=C(Br)C=C1
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MassMS-NW-2258 p-bromobenzenesulfonyl chloride C6H4BrClO2S (Mass of molecular ion: 254)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 3.7 28.0 2.0 35.0 1.0 36.0 3.9 37.0 4.2 38.0 10.2 39.0 2.4 44.0 1.9 45.0 1.9 48.0 9.9 49.0 3.1 50.0 45.5 51.0 9.8 61.0 2.0 62.0 2.3 63.0 5.1 64.0 19.6 65.0 1.1 66.0 1.0 69.0 2.9 73.0 4.3 74.0 21.5 75.0 56.1 76.0 50.2 77.0 16.3 78.0 1.0 82.0 1.0 95.0 1.6 96.0 4.1 108.0 3.1 109.0 1.6 109.5 1.0 110.5 1.0 111.0 5.9 113.0 1.9 117.0 1.1 119.0 1.0 129.0 1.9 131.0 2.0 143.0 2.7 145.0 2.4 155.0 100.0 156.0 16.0 157.0 98.0 158.0 15.1 171.0 1.1 172.0 1.3 173.0 1.3 174.0 1.3 175.0 1.1 177.0 1.0 188.0 1.0 190.0 3.2 192.0 3.2 203.0 4.0 205.0 4.1 219.0 82.9 220.0 6.2 221.0 83.9 222.0 6.3 223.0 4.2 236.0 1.3 254.0 21.5 255.0 1.6 256.0 29.2 257.0 2.2 258.0 8.4
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H4 Br Cl O2 S 0.047 g : 0.5 ml CDCl3 p-bromobenzenesulfonyl chloride 
Assign. Shift(ppm)
A 7.90 B 7.79
Hz ppm Int.715.75 7.992 42 714.25 7.976 245 713.69 7.969 116 713.31 7.965 104 711.75 7.948 125 711.13 7.941 36 707.56 7.901 189 705.19 7.874 1000 703.56 7.856 252 701.00 7.828 253 699.38 7.810 911 697.00 7.783 188 693.50 7.744 25 692.81 7.736 127 691.19 7.718 106 690.88 7.715 115 690.31 7.708 243 688.81 7.692 44
in CDCl3
CCl4 solution
KBr disc
4880 A,100M,powder
