1-溴-2-硝基苯(577-19-5)紅外圖譜(IR1)
分子式:C6H4BrNO2
分子量: 202.01
InChI:InChI=1S/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H
InChIKey: ORPVVAKYSXQCJI-UHFFFAOYSA-N
Smiles:C1(Br)=CC=CC=C1[N+]([O-])=O
-
Mass
MS-NW-1263
o-bromonitrobenzene
C6H4BrNO2 (Mass of molecular ion: 201)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 1.0
26.0 1.5
27.0 1.9
28.0 3.7
30.0 38.1
37.0 7.0
38.0 9.0
39.0 6.4
46.0 1.1
49.0 4.6
50.0 61.9
51.0 10.9
61.0 2.2
62.0 2.7
63.0 10.5
64.0 8.8
73.0 4.0
74.0 22.8
75.0 100.0
76.0 85.0
77.0 6.3
78.0 2.1
79.0 1.4
81.0 1.3
92.0 12.3
93.0 1.0
94.0 1.4
105.0 1.0
107.0 1.1
117.0 2.8
119.0 2.6
122.0 3.4
128.0 1.1
129.0 3.4
130.0 1.1
131.0 3.2
143.0 40.2
144.0 2.3
145.0 39.1
146.0 2.3
155.0 77.4
156.0 5.7
157.0 73.6
158.0 5.2
171.0 26.4
172.0 2.0
173.0 26.0
174.0 1.6
185.0 1.6
187.0 1.4
201.0 84.9
202.0 6.2
203.0 84.0
204.0 6.1
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 Br N O2
|
in CCl4
|
| o-bromonitrobenzene
|
 |
Parameter ppm Hz
D(A) 7.78
D(B) 7.44
D(C) 7.40
D(D) 7.71
J(A,B) 7.86
J(A,C) 1.66
J(A,D) 0.19
J(B,C) 7.53
J(B,D) 1.22
J(C,D) 8.27
SMITH,W.B. & ROARK,J.L. J.AM.CHEM.SOC. 89, 5018 (1967)
|
Hz ppm Int.
2345.83 7.819 14
2338.92 7.796 649
2336.74 7.789 615
2331.89 7.773 487
2331.29 7.771 515
2329.40 7.765 780
2324.99 7.750 25
2322.67 7.742 27
2317.93 7.726 652
2316.36 7.721 465
2315.76 7.719 437
2310.31 7.701 690
2308.45 7.695 794
2301.22 7.671 24
2241.29 7.471 197
2239.65 7.465 269
2233.78 7.446 690
2232.12 7.440 728
2227.35 7.424 815
2226.73 7.422 853
2224.87 7.416 1000
2219.59 7.399 615
2217.57 7.392 601
2212.02 7.373 219
2210.07 7.367 172
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| 1H NMR |
89.56 MHz |
| C6 H4 Br N O2
|
0.041 g : 0.5 ml CDCl3
|
| o-bromonitrobenzene
|
|
Assign. Shift(ppm)
A 7.87 to 7.70
B 7.53 to 7.37
400MHZ : HSP-42-256
|
Hz ppm Int.
707.13 7.896 264
705.63 7.879 55
704.13 7.863 216
702.44 7.844 378
701.00 7.828 93
699.94 7.816 310
698.94 7.805 376
698.56 7.800 390
697.19 7.785 511
696.00 7.772 349
694.25 7.752 384
693.44 7.743 406
692.44 7.732 382
689.50 7.699 662
689.13 7.695 564
685.94 7.660 139
684.31 7.641 94
676.38 7.553 241
674.56 7.532 143
671.94 7.503 1000
671.19 7.495 993
669.00 7.470 637
667.25 7.451 761
666.19 7.439 701
664.69 7.422 587
662.00 7.392 884
660.00 7.370 75
658.94 7.358 70
657.31 7.340 112
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| 1H NMR |
399.65 MHz |
| C6 H4 Br N O2
|
0.041 g : 0.5 ml CDCl3
|
| o-bromonitrobenzene
|
|
Assign. Shift(ppm)
A 7.836
B 7.744
C 7.47
D 7.45
90MHZ : HSP-04-312
|
Hz ppm Int.
3137.45 7.851 592
3135.13 7.845 622
3130.49 7.834 404
3129.52 7.831 499
3127.69 7.827 726
3099.85 7.757 666
3098.14 7.753 514
3097.29 7.751 505
3092.53 7.739 713
3090.45 7.733 851
2997.07 7.500 201
2995.36 7.495 301
2989.62 7.481 700
2987.92 7.477 781
2984.25 7.468 734
2982.54 7.463 892
2981.81 7.462 1000
2980.35 7.458 785
2976.68 7.449 731
2974.61 7.444 693
2969.12 7.430 261
2967.16 7.425 207