間氯溴苯(108-37-2)質(zhì)譜(MS)
InChI:InChI=1S/C6H4BrCl/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey: JRGGUPZKKTVKOV-UHFFFAOYSA-N
Smiles:C1(Br)=CC=CC(Cl)=C1
-
Mass
MS-NW-0872
m-bromochlorobenzene
C6H4BrCl (Mass of molecular ion: 190)
Source Temperature: 280 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
28.0 1.9
36.0 1.2
37.0 5.5
37.5 1.3
38.0 6.2
39.0 1.0
49.0 5.0
50.0 27.0
51.0 7.3
55.0 4.8
56.0 1.5
61.0 2.1
62.0 1.1
72.0 1.0
73.0 5.7
74.0 19.8
75.0 51.1
76.0 11.3
77.0 2.3
78.0 2.2
79.0 1.0
84.0 2.7
85.0 4.3
86.0 1.1
87.0 1.3
95.0 5.3
96.0 6.7
97.0 1.6
110.0 2.1
111.0 93.3
112.0 6.9
113.0 29.9
114.0 2.0
155.0 1.8
157.0 1.5
190.0 75.5
191.0 5.2
192.0 100.0
193.0 6.8
194.0 23.4
195.0 1.6
90 MHz in CDCl3
parameter in TMS
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| 1H NMR |
89.56 MHz |
| C6 H4 Br Cl
|
0.04 ml : 0.5 ml CDCl3
|
| m-bromochlorobenzene
|
 |
Assign. Shift(ppm)
A 7.499
B 7.372
C 7.278
D 7.161
|
Hz ppm Int.
674.06 7.527 313
673.38 7.519 316
672.25 7.507 875
671.69 7.500 826
670.25 7.484 626
669.81 7.479 589
667.63 7.455 43
665.88 7.436 325
664.06 7.415 508
662.81 7.401 46
662.13 7.394 225
661.38 7.385 52
658.69 7.355 412
656.81 7.334 831
655.44 7.319 472
655.00 7.314 605
653.44 7.297 292
651.63 7.276 40
649.31 7.251 799
647.56 7.231 1000
646.19 7.216 187
645.25 7.205 950
644.56 7.197 891
638.06 7.125 413
637.44 7.118 484
636.75 7.110 211
630.06 7.036 157
629.63 7.031 155
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| 1H NMR |
300 MHz |
| C6 H4 Br Cl
|
10 mol% in TMS
|
| m-bromochlorobenzene
|
|
Parameter ppm Hz
D(A) 7.420
D(B) 7.136
D(C) 6.976
D(D) 7.247
J(A,B) 1.96
J(A,C) 0.36
J(A,D) 1.87
J(B,C) 8.06
J(B,D) 0.95
J(C,D) 8.06
CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
|
Hz ppm Int.
2227.89 7.426 506
2226.03 7.420 1000
2224.16 7.414 561
2179.72 7.266 327
2178.70 7.262 376
2177.88 7.260 348
2176.86 7.256 316
2171.72 7.239 391
2170.70 7.236 459
2169.89 7.233 421
2168.87 7.230 389
2146.61 7.155 302
2145.60 7.152 336
2144.69 7.149 320
2143.68 7.146 293
2138.56 7.129 439
2137.55 7.125 447
2136.64 7.122 465
2135.63 7.119 387
2100.29 7.001 622
2092.27 6.974 936
2084.25 6.947 368