2-溴-4,6-二硝基苯胺(1817-73-8)核磁圖(13CNMR)
分子式:C6H4BrN3O4
分子量: 262.02
InChI:InChI=1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
Smiles:C1(N)=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1Br
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Mass
MS2015-05285CW
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