4-Nitrodiphenylamine(836-30-6) MS
Product Name4-Nitrodiphenylamine
CAS836-30-6
Molecular FormulaC12H10N2O2
Molecular Weight214.22
InChIInChI=1S/C12H10N2O2/c15-14(16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h1-9,13H
InChIKey XXYMSQQCBUKFHE-UHFFFAOYSA-N
SmilesC1(NC2=CC=CC=C2)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-1765 4-nitrodiphenylamine C12H10N2O2 (Mass of molecular ion: 214)
Source Temperature: 180 °C Sample Temperature: 160 °C Direct, 75 eV
27.0 1.5 28.0 1.7 30.0 1.9 38.0 2.7 39.0 8.7 50.0 7.5 51.0 14.2 52.0 3.6 62.0 2.0 63.0 8.6 64.0 4.9 65.0 9.3 66.0 1.2 69.5 1.5 70.5 1.5 74.0 2.2 75.0 2.6 76.0 3.6 77.0 16.9 78.0 2.7 83.5 5.5 84.0 1.4 89.0 3.0 90.0 3.8 91.0 2.1 102.0 1.0 103.0 1.6 113.0 1.0 114.0 1.4 115.0 6.6 116.0 1.6 117.0 1.8 127.0 1.5 128.0 5.1 129.0 4.6 130.0 1.6 139.0 7.4 140.0 6.0 141.0 3.8 154.0 2.1 155.0 1.1 156.0 1.6 166.0 13.3 167.0 79.2 168.0 36.1 169.0 4.2 184.0 31.6 185.0 4.2 198.0 1.3 214.0 100.0 215.0 13.9 216.0 1.3
90 MHz in CDCl3
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C12 H10 N2 O2 0.045 g : 0.5 ml CDCl3 4-nitrodiphenylamine 
Assign. Shift(ppm)
A 8.082 B 7.50 to 7.03 C 6.933 D 6.50
Hz ppm Int.732.19 8.176 74 728.94 8.140 781 726.88 8.117 227 721.88 8.061 228 719.75 8.037 966 716.50 8.001 102 670.19 7.484 83 668.81 7.468 132 667.00 7.448 99 663.00 7.403 152 661.63 7.388 274 659.50 7.364 361 657.44 7.341 128 654.63 7.310 605 653.94 7.302 540 650.25 7.261 220 647.88 7.235 917 646.44 7.218 498 644.88 7.201 169 642.75 7.177 246 640.94 7.157 332 638.81 7.133 393 635.31 7.094 77 633.88 7.078 64 632.06 7.058 89 628.19 7.015 108 625.13 6.981 1000 623.00 6.957 263 618.00 6.901 215 615.88 6.877 826 612.63 6.841 85 582.44 6.504 138
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1H NMR 89.56 MHz C12 H10 N2 O2 0.036 g : 0.5 ml DMSO-d6 4-nitrodiphenylamine Assign. Shift(ppm)
A 9.28 B 8.091 C 7.37 D 7.26 E 7.09 F 7.08 D AND E WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.831.44 9.284 248 732.94 8.184 65 729.69 8.148 780 727.56 8.124 200 722.56 8.068 210 720.38 8.044 915 717.13 8.008 95 671.94 7.503 69 670.81 7.491 140 669.00 7.470 61 664.94 7.425 179 663.25 7.406 301 662.06 7.393 296 659.13 7.360 97 656.56 7.331 592 655.75 7.322 513 654.75 7.311 390 654.06 7.304 437 652.38 7.285 762 651.88 7.279 765 649.06 7.248 95 646.94 7.224 159 645.25 7.205 256 643.81 7.189 243 642.38 7.173 187 641.50 7.163 165 640.19 7.149 100 637.88 7.123 1000 635.56 7.097 465 632.50 7.063 78 630.75 7.043 232 628.50 7.018 749 627.06 7.002 95 626.13 6.992 47 625.19 6.981 74
in CDCl3
KBr disc
nujol mull
