2-Bromo-4,6-dinitroaniline(1817-73-8) 13C NMR
Product Name2-Bromo-4,6-dinitroaniline
CAS1817-73-8
Molecular FormulaC6H4BrN3O4
Molecular Weight262.02
InChIInChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey KWMDHCLJYMVBNS-UHFFFAOYSA-N
SmilesC1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Br
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MassMS2015-05285CW 2-bromo-4,6-dinitroaniline C6H4BrN3O4 (Mass of molecular ion: 261)
Source Temperature: 250 °C Sample Temperature: 20 °C Direct, 70 eV
28.0 1.2 30.0 2.7 37.0 1.1 38.0 1.3 39.0 2.9 44.0 1.4 50.0 1.9 51.0 2.4 52.0 7.3 53.0 1.3 61.0 5.4 62.0 13.3 63.0 17.2 64.0 2.8 65.0 3.5 74.0 1.4 75.0 1.6 76.0 3.6 77.0 2.0 78.0 15.0 79.0 1.2 87.0 1.3 88.0 3.7 89.0 12.6 90.0 38.0 91.0 3.7 92.0 1.7 94.0 1.8 106.0 1.9 119.0 3.0 141.0 1.5 142.0 7.4 143.0 2.1 144.0 7.5 157.0 2.3 158.0 1.1 159.0 2.1 168.0 2.7 169.0 25.7 170.0 5.5 171.0 25.2 172.0 3.0 173.0 1.8 175.0 1.5 185.0 11.8 186.0 1.5 187.0 11.4 215.0 7.0 217.0 6.9 231.0 28.8 232.0 2.2 233.0 28.3 234.0 2.1 245.0 2.1 247.0 2.0 261.0 100.0 262.0 7.9 263.0 98.5 264.0 7.6 265.0 1.1
90 MHz in CDCl3
in DMSO-d6
in CDCl3
parameter in benzene-d6
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1H NMR 89.56 MHz C6 H4 Br N3 O4 0.044 g : 0.5 ml CDCl3 2-bromo-4,6-dinitroaniline 
Assign. Shift(ppm)
A 9.116 B 8.600 C 7.3
Hz ppm Int.817.81 9.132 762 815.25 9.103 860 812.75 9.075 38 812.50 9.073 38 773.63 8.639 35 771.44 8.614 1000 768.81 8.585 905 664.63 7.422 35 664.31 7.418 35 663.00 7.403 34 662.81 7.401 34 662.38 7.396 35 662.06 7.393 36 661.44 7.386 38 661.13 7.382 38 660.63 7.377 38 660.06 7.371 38 659.94 7.369 38 659.50 7.364 41 659.19 7.361 42 658.38 7.352 41 658.13 7.349 41 657.63 7.343 46 657.06 7.337 43 656.44 7.330 45 655.88 7.324 47 655.13 7.315 47 654.25 7.306 51 653.69 7.299 49 653.06 7.292 49 652.63 7.288 52 648.06 7.237 52 647.75 7.233 52 647.25 7.228 50 646.81 7.223 47 646.50 7.219 47 646.06 7.214 47 645.44 7.207 45 644.88 7.201 44 644.19 7.193 43 643.56 7.186 43 643.38 7.184 43 642.94 7.179 40 642.63 7.176 39 642.13 7.170 43 641.50 7.163 42 641.06 7.158 41 640.56 7.153 40 639.88 7.145 38 639.38 7.140 38 638.81 7.133 41 637.69 7.121 34 636.75 7.110 38
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1H NMR 300 MHz C6 H4 Br N3 O4 1 mol% in benzene-d6 2-bromo-4,6-dinitroaniline Parameter ppm Hz
D(A) 7.871 D(B) 8.540 D(C) 5.93 J(A,B) 2.63 J(A,C) 0.4 J(B,C) 0.4 WASYLISHEN,R. & SCHAEFER,T. CAN.J.CHEM. 48, 1263 (1970)
Hz ppm Int.2563.32 8.544 254 2560.72 8.536 260 2362.60 7.875 260 2360.00 7.867 254 1779.02 5.930 1000
in DMSO-d6
in CDCl3
KBr disk
Nujol
