2-Nitrobenzenesulfonyl chloride(1694-92-4) Raman
Product Name2-Nitrobenzenesulfonyl chloride
CAS1694-92-4
Molecular FormulaC6H4ClNO4S
Molecular Weight221.62
InChIInChI=1S/C6H4ClNO4S/c7-13(11,12)6-4-2-1-3-5(6)8(9)10/h1-4H
InChIKey WPHUUIODWRNJLO-UHFFFAOYSA-N
SmilesC1(S(Cl)(=O)=O)=CC=CC=C1[N+]([O-])=O
-
MassMS-IW-3450 o-nitrobenzenesulfonyl chloride C6H4ClNO4S (Mass of molecular ion: 221)
Source Temperature: 220 °C Sample Temperature: 160 °C Reservoir, 75 eV
18.0 1.7 27.0 1.5 28.0 2.7 30.0 9.4 36.0 4.0 37.0 1.7 38.0 4.3 39.0 8.3 44.0 2.6 45.0 1.1 48.0 9.5 49.0 1.2 50.0 27.5 51.0 17.9 52.0 4.0 53.0 3.6 61.0 1.0 62.0 1.7 63.0 10.4 64.0 23.9 65.0 4.2 66.0 1.3 69.0 1.8 70.0 1.4 73.0 1.9 74.0 8.0 75.0 19.4 76.0 21.4 77.0 21.8 78.0 7.3 79.0 3.3 80.0 2.9 85.0 1.1 91.0 3.9 92.0 9.7 93.0 2.9 94.0 3.4 95.0 1.2 99.0 3.6 101.0 1.2 108.0 1.7 111.0 14.5 112.0 1.0 113.0 4.8 115.0 1.0 123.0 10.7 127.0 1.5 139.0 1.6 155.0 2.0 157.0 3.9 159.0 1.1 168.0 1.3 186.0 100.0 187.0 8.0 188.0 5.7 198.0 3.4 203.0 1.1 221.0 5.9 223.0 2.2
400 MHz in CDCl3
90 MHz in CDCl3
-
1H NMR 399.65 MHz C6 H4 Cl N O4 S 0.041 g : 0.5 ml CDCl3 o-nitrobenzenesulfonyl chloride 
Assign. Shift(ppm)
A 8.271 B 7.953 C 7.91 D 7.89
Hz ppm Int.3313.72 8.292 49 3310.42 8.284 491 3309.94 8.283 522 3308.72 8.280 624 3304.69 8.269 76 3302.73 8.265 510 3302.25 8.263 575 3301.03 8.260 684 3298.71 8.254 66 3297.00 8.250 34 3188.96 7.980 251 3187.62 7.977 269 3184.94 7.970 85 3182.01 7.962 357 3180.79 7.959 516 3180.30 7.958 505 3179.57 7.956 549 3177.86 7.952 145 3173.71 7.942 752 3172.36 7.938 720 3168.95 7.930 88 3168.09 7.928 85 3162.35 7.913 598 3161.25 7.911 1000 3158.81 7.904 869 3157.10 7.900 380 3154.42 7.893 492 3152.83 7.889 440 3151.73 7.887 546 3151.00 7.885 714 3150.02 7.882 493 3149.41 7.881 507 3146.36 7.873 61 3146.12 7.873 61 3143.80 7.867 385 3142.21 7.863 316
-
1H NMR 89.56 MHz C6 H4 Cl N O4 S 0.048 g : 0.5 ml CDCl3 o-nitrobenzenesulfonyl chloride Assign. Shift(ppm)
A 8.26 B 8.10 to 7.75
Hz ppm Int.745.63 8.326 142 743.88 8.306 199 739.88 8.262 146 739.38 8.256 157 738.25 8.244 165 735.94 8.218 272 735.06 8.208 150 714.00 7.973 175 712.44 7.955 219 709.81 7.926 1000 707.31 7.898 653 704.31 7.865 321 703.13 7.851 147
in CDCl3
KBr disc
liquid film
nujol mull
