Toluene-3,4-disulfonyl chloride(26627-38-3) MS
Product NameToluene-3,4-disulfonyl chloride
CAS26627-38-3
Molecular FormulaC7H6Cl2O4S2
Molecular Weight289.16
InChIInChI=1S/C7H6Cl2O4S2/c1-5-2-3-6(14(8,10)11)7(4-5)15(9,12)13/h2-4H,1H3
InChIKey BWJBYGKQBMETND-UHFFFAOYSA-N
SmilesC1(S(Cl)(=O)=O)=CC=C(C)C=C1S(Cl)(=O)=O
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MassMS-NW-2239 3,4-toluenedisulfonyl dichloride C7H6Cl2O4S2 (Mass of molecular ion: 288)
Source Temperature: 160 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 1.4 18.0 7.5 27.0 1.4 28.0 1.8 36.0 6.4 38.0 2.1 39.0 9.6 40.0 2.2 45.0 1.7 48.0 3.8 50.0 4.5 51.0 6.4 52.0 3.2 53.0 1.1 61.0 1.2 62.0 5.0 63.0 15.6 64.0 6.1 65.0 2.7 66.0 4.3 69.0 2.3 73.0 1.0 74.0 1.6 75.0 2.0 77.0 5.4 78.0 7.5 86.0 1.2 87.0 1.3 89.0 34.9 90.0 13.6 91.0 1.3 94.0 6.1 95.0 1.0 99.0 6.2 101.0 2.3 105.0 4.1 106.0 2.8 109.0 4.1 110.0 1.3 113.0 1.1 121.0 1.1 122.0 1.3 125.0 60.3 126.0 5.1 127.0 19.2 128.0 1.6 141.0 5.6 143.0 2.0 170.0 15.0 171.0 1.3 189.0 1.1 253.0 100.0 254.0 9.3 255.0 42.4 256.0 4.0 257.0 3.6 288.0 11.5 289.0 1.1 290.0 8.5 292.0 2.0
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H6 Cl2 O4 S2 0.050 g : 0.5 ml CDCl3 3,4-toluenedisulfonyl dichloride 
Assign. Shift(ppm)
A 8.313 B 8.235 C 7.797 D 2.643
Hz ppm Int.749.44 8.369 209 741.25 8.277 303 738.50 8.246 194 738.13 8.242 203 736.81 8.228 199 736.25 8.221 183 702.56 7.845 111 701.88 7.837 120 700.81 7.826 109 700.06 7.817 90 694.50 7.755 79 693.75 7.747 89 692.63 7.734 79 691.94 7.726 63 236.81 2.645 1000 231.75 2.588 38
in CDCl3
CCl4 solution
KBr disc
