間氯碘苯(625-99-0)質(zhì)譜(MS)
InChI:InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H
InChIKey: JMLWXCJXOYDXRN-UHFFFAOYSA-N
Smiles:C1(Cl)=CC=CC(I)=C1
-
Mass
MS-NW-7546
m-chloroiodobenzene
C6H4ClI (Mass of molecular ion: 238)
Source Temperature: 250 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
37.0 3.2
38.0 2.8
49.0 3.1
50.0 23.8
51.0 6.5
61.0 1.6
73.0 4.0
74.0 14.4
75.0 45.4
76.0 10.9
84.0 2.4
85.0 4.5
87.0 1.4
110.0 1.7
111.0 87.0
112.0 6.6
113.0 28.9
114.0 2.2
119.0 4.2
120.0 1.4
127.0 4.7
128.0 1.2
238.0 100.0
239.0 7.2
240.0 32.0
241.0 2.3
parameter in TMS
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 Cl I
|
10 mol% in TMS
|
| m-chloroiodobenzene
|
 |
Parameter ppm Hz
D(A) 7.627
D(B) 7.453
D(C) 6.836
D(D) 7.171
J(A,B) 1.62
J(A,C) 0.30
J(A,D) 2.04
J(B,C) 7.94
J(B,D) 0.96
J(C,D) 8.06
CRECELY,R.W. ET AL. SPECTROCHIM.ACTA 24A, 685 (1968)
|
Hz ppm Int.
2289.93 7.633 543
2288.13 7.627 936
2286.32 7.621 592
2241.22 7.471 351
2240.23 7.467 422
2239.67 7.466 403
2238.66 7.462 337
2233.29 7.444 382
2232.31 7.441 457
2231.73 7.439 438
2230.74 7.436 368
2156.97 7.190 329
2156.02 7.187 353
2154.95 7.183 347
2154.00 7.180 320
2148.91 7.163 391
2147.96 7.160 409
2146.89 7.156 410
2145.94 7.153 370
2058.55 6.862 576
2050.56 6.835 1000
2042.56 6.809 451
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| 1H NMR |
89.56 MHz |
| C6 H4 Cl I
|
0.05 ml : 0.5 ml CDCl3
|
| m-chloroiodobenzene
|
|
Assign. Shift(ppm)
A 7.675
B 7.540
C 7.265
D 6.978
|
Hz ppm Int.
689.19 7.696 509
687.56 7.678 1000
685.94 7.660 691
685.56 7.655 657
680.88 7.603 430
679.69 7.590 516
679.25 7.585 422
678.06 7.572 322
676.13 7.550 77
673.13 7.516 496
672.00 7.504 618
671.56 7.499 554
670.38 7.486 460
667.81 7.457 63
666.06 7.438 42
665.25 7.428 39
664.63 7.422 36
664.31 7.418 34
663.38 7.408 32
661.25 7.384 38
657.44 7.341 302
656.25 7.328 355
655.44 7.319 292
654.25 7.306 309
649.38 7.251 582
648.19 7.238 544
647.38 7.229 603
646.25 7.216 500
642.63 7.176 50
639.81 7.144 33
639.44 7.140 33
638.69 7.132 30
637.13 7.115 33
634.44 7.084 55
631.69 7.054 687
631.38 7.050 719
627.63 7.008 54
627.19 7.004 55
623.63 6.964 888
619.69 6.920 50
619.00 6.912 51
618.69 6.909 50
617.63 6.897 59
615.63 6.874 335
612.63 6.841 33