鄰碘溴苯(583-55-1)質(zhì)譜(MS)
InChI:InChI=1S/C6H4BrI/c7-5-3-1-2-4-6(5)8/h1-4H
InChIKey: OIRHKGBNGGSCGS-UHFFFAOYSA-N
Smiles:C1(Br)=CC=CC=C1I
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Mass
MS-NW-6008
o-bromoiodobenzene
C6H4BrI (Mass of molecular ion: 282)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
37.0 3.2
38.0 2.4
39.0 1.0
49.0 3.7
50.0 32.8
51.0 3.7
73.0 3.1
74.0 14.5
75.0 33.2
76.0 37.3
77.0 2.4
127.0 6.9
128.0 1.6
129.0 1.0
131.0 1.0
141.0 3.3
142.0 3.1
155.0 40.5
156.0 3.4
157.0 39.4
158.0 2.7
203.0 3.1
282.0 100.0
283.0 6.9
284.0 97.6
285.0 6.6
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 Br I
|
10 wt% in CCl4
|
| o-bromoiodobenzene
|
 |
Parameter ppm Hz
D(A) 7.552
D(B) 7.125
D(C) 6.913
D(D) 7.793
J(A,B) 7.98
J(A,C) 1.53
J(A,D) 0.29
J(B,C) 7.37
J(B,D) 1.62
J(C,D) 7.94
CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
|
Hz ppm Int.
2342.73 7.809 889
2341.12 7.804 903
2334.83 7.783 952
2333.20 7.777 957
2270.48 7.568 865
2268.96 7.563 886
2262.51 7.542 980
2260.99 7.537 1000
2146.08 7.154 503
2144.43 7.148 505
2138.67 7.129 768
2137.04 7.123 779
2130.75 7.102 570
2129.11 7.097 551
2082.04 6.940 617
2080.49 6.935 614
2074.17 6.914 781
2073.05 6.910 727
2072.65 6.909 744
2066.76 6.889 468
2065.22 6.884 456
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| 1H NMR |
89.56 MHz |
| C6 H4 Br I
|
0.05 ml : 0.5 ml CDCl3
|
| o-bromoiodobenzene
|
|
Assign. Shift(ppm)
A 7.838
B 7.599
C *1 7.178
D *1 6.978
|
Hz ppm Int.
707.06 7.895 707
705.50 7.878 669
705.13 7.874 673
703.06 7.851 109
702.25 7.842 111
701.25 7.830 123
699.50 7.811 1000
697.69 7.791 920
695.56 7.767 108
686.00 7.660 647
684.31 7.641 787
681.31 7.608 108
680.94 7.604 108
680.31 7.597 131
678.44 7.576 833
678.06 7.572 849
676.56 7.555 996
651.88 7.279 402
650.06 7.259 480
644.50 7.197 878
642.75 7.177 791
636.75 7.110 669
634.88 7.089 582
631.75 7.054 788
629.94 7.034 785
624.06 6.969 761
622.38 6.950 778
616.69 6.886 349
615.00 6.867 316