2-Nitrobenzyl bromide(3958-60-9) 13C NMR
Product Name2-Nitrobenzyl bromide
CAS3958-60-9
Molecular FormulaC7H6BrNO2
Molecular Weight216.03
InChIInChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
InChIKey HXBMIQJOSHZCFX-UHFFFAOYSA-N
SmilesC1(CBr)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-2584 alpha-bromo-o-nitrotoluene C7H6BrNO2 (Mass of molecular ion: 215)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 2.4 26.0 1.0 27.0 2.7 28.0 3.8 29.0 3.6 30.0 11.7 37.0 2.5 38.0 5.6 39.0 17.2 40.0 3.1 41.0 1.0 44.0 1.0 49.0 1.0 50.0 10.0 51.0 21.7 52.0 8.2 53.0 4.3 61.0 2.6 62.0 8.9 63.0 27.0 64.0 13.5 65.0 38.1 66.0 3.9 74.0 1.9 75.0 2.5 76.0 6.9 77.0 24.8 78.0 100.0 79.0 7.6 80.0 8.8 81.0 1.5 82.0 1.2 86.0 1.6 87.0 1.7 88.0 1.2 89.0 49.2 90.0 44.4 91.0 10.0 92.0 74.6 93.0 6.3 104.0 1.6 105.0 20.1 106.0 3.1 108.0 26.8 109.0 2.0 118.0 2.3 119.0 6.4 120.0 1.9 121.0 1.2 136.0 80.5 137.0 6.9 169.0 3.0 171.0 3.0
parameter in DMSO-d6
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1H NMR 300 MHz C7 H6 Br N O2 0.041 g : 0.5 ml DMSO-d6 alpha-bromo-o-nitrotoluene 
Parameter ppm Hz
D(A) 8.049 D(B) 7.860 D(C) 7.792 D(D) 7.550 D(E) 4.842 J(A,B) 0. J(A,C) 1.2 J(A,D) 8.1 J(A,E) 0. J(B,C) 7.8 J(B,D) 1.1 J(B,E) 0.4 J(C,D) 7.32 J(C,E) 0. J(D,E) 0.
Hz ppm Int.2419.41 8.065 217 2418.30 8.061 222 2411.35 8.038 241 2410.21 8.034 246 2363.19 7.877 119 2362.05 7.873 131 2355.43 7.851 268 2354.29 7.848 260 2345.06 7.817 154 2343.95 7.813 152 2337.90 7.793 194 2336.85 7.789 208 2330.17 7.767 92 2329.03 7.763 89 2272.96 7.577 134 2271.67 7.572 131 2265.76 7.553 138 2264.72 7.549 212 2263.67 7.546 144 2257.73 7.526 100 2256.47 7.522 97 1452.61 4.842 1000
in DMSO-d6
KBr disc
