3'-NITROACETANILIDE(122-28-1) MS
Product Name3'-NITROACETANILIDE
CAS122-28-1
Molecular FormulaC8H8N2O3
Molecular Weight180.16
InChIInChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
InChIKey KFTYNYHJHKCRKU-UHFFFAOYSA-N
SmilesC(NC1=CC=CC([N+]([O-])=O)=C1)(=O)C
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MassMS-NW-4888 3'-nitroacetanilide C8H8N2O3 (Mass of molecular ion: 180)
Source Temperature: 170 °C Sample Temperature: 120 °C Direct, 75 eV
15.0 6.7 18.0 1.9 28.0 1.9 30.0 2.0 37.0 1.2 38.0 3.2 39.0 6.1 41.0 2.0 42.0 1.6 43.0 100.0 44.0 2.3 50.0 2.6 51.0 2.0 52.0 3.4 53.0 1.2 62.0 1.8 63.0 6.5 64.0 6.7 65.0 21.4 66.0 2.2 75.0 1.1 76.0 1.9 79.0 1.2 80.0 9.4 90.0 1.5 91.0 4.2 92.0 45.8 93.0 4.3 108.0 4.2 122.0 1.4 138.0 79.2 139.0 5.8 180.0 25.8 181.0 2.4
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H8 N2 O3 0.053 g : 0.5 ml DMSO-d6 3'-nitroacetanilide 
Assign. Shift(ppm)
A 10.4 B 8.623 C 7.91 D 7.89 E 7.598 F 2.121
Hz ppm Int.932.23 10.410 59 774.46 8.648 76 772.41 8.625 143 770.36 8.602 89 713.53 7.968 60 711.40 7.944 117 710.30 7.931 57 709.06 7.918 73 704.81 7.870 148 704.00 7.861 177 702.69 7.847 150 701.81 7.837 154 686.65 7.667 115 680.05 7.594 59 679.32 7.586 47 678.88 7.581 45 677.93 7.570 48 670.46 7.487 42 190.14 2.124 1000
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1H NMR 399.65 MHz C8 H8 N2 O3 0.040 g : 0.5 ml DMSO-d6 3'-nitroacetanilide Assign. Shift(ppm)
A 10.4 B 8.634 C 7.90 D 7.596 E 2.123
Hz ppm Int.4170.99 10.437 71 3452.91 8.640 83 3450.78 8.635 147 3448.64 8.630 82 3160.55 7.909 173 3159.64 7.907 79 3158.42 7.903 149 3152.47 7.889 163 3150.02 7.882 133 3043.67 7.616 102 3035.43 7.596 149 3027.34 7.575 79 848.54 2.124 1000
KBr disc
nujol mull
