间溴硝基苯(585-79-5)红外图谱(IR)
分子式:C6H4BrNO2
分子量: 202.01
InChI:InChI=1S/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKey: FWIROFMBWVMWLB-UHFFFAOYSA-N
Smiles:C1(Br)=CC=CC([N+]([O-])=O)=C1
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Mass
MS-NW-1279
m-bromonitrobenzene
C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 1.3
27.0 1.0
28.0 4.3
30.0 25.7
36.0 1.0
37.0 6.7
38.0 8.5
39.0 3.4
49.0 4.3
50.0 56.0
51.0 8.7
61.0 2.5
62.0 2.6
63.0 7.1
64.0 5.3
73.0 5.1
74.0 25.3
75.0 85.2
76.0 74.7
77.0 6.2
90.0 1.0
92.0 4.0
105.0 1.0
117.0 1.7
119.0 1.7
129.0 2.8
131.0 2.7
143.0 20.2
144.0 1.1
145.0 19.4
146.0 1.1
155.0 100.0
156.0 7.3
157.0 97.8
158.0 6.3
171.0 6.7
173.0 6.5
185.0 1.1
187.0 1.3
201.0 94.1
202.0 6.8
203.0 91.7
204.0 6.7
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 Br N O2
|
15 wt% in CDCl3
|
| m-bromonitrobenzene
|
 |
Parameter ppm Hz
D(A) 8.390
D(B) 7.829
D(C) 7.429
D(D) 8.172
J(A,B) 2.18
J(A,C) 0.30
J(A,D) 1.90
J(B,C) 8.26
J(B,D) 0.99
J(C,D) 7.99
BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
|
Hz ppm Int.
2519.05 8.397 533
2517.03 8.390 1000
2515.00 8.383 575
2457.08 8.190 346
2456.10 8.187 386
2455.21 8.184 366
2454.23 8.181 333
2449.10 8.164 371
2448.12 8.160 414
2447.23 8.157 393
2446.25 8.154 357
2354.55 7.848 329
2353.56 7.845 348
2352.37 7.841 344
2351.39 7.838 321
2346.28 7.821 381
2345.30 7.818 397
2344.12 7.814 395
2343.13 7.810 363
2236.61 7.455 566
2228.49 7.428 960
2220.38 7.401 460
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| 1H NMR |
89.56 MHz |
| C6 H4 Br N O2
|
0.075 g : 0.5 ml CDCl3
|
| m-bromonitrobenzene
|
|
Assign. Shift(ppm)
A 8.378
B 8.176
C 7.834
D 7.458
|
Hz ppm Int.
752.63 8.404 464
750.44 8.380 1000
748.63 8.359 665
738.25 8.244 393
737.13 8.231 426
736.00 8.218 312
734.94 8.207 315
730.06 8.152 448
729.00 8.140 518
727.94 8.128 410
726.81 8.116 394
707.88 7.904 354
706.69 7.891 412
706.00 7.883 351
704.81 7.870 336
699.88 7.815 589
698.75 7.803 583
698.00 7.794 602
696.88 7.782 482
674.75 7.535 769
666.63 7.444 998
658.63 7.355 403