Product Name4-Iodoaniline
CAS540-37-4
Molecular FormulaC6H6IN
Molecular Weight219.02
InChIInChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKey VLVCDUSVTXIWGW-UHFFFAOYSA-N
SmilesC1(N)=CC=C(I)C=C1

Mass
MS-NW-1517 p-iodoaniline C6H6IN (Mass of molecular ion: 219)
Source Temperature: 250 °C Sample Temperature: 170 °C Reservoir, 75 eV
28.0 2.3
37.0 3.5
38.0 6.7
39.0 18.2
40.0 2.2
41.0 6.7
42.0 1.8
50.0 4.6
51.0 2.4
52.0 6.7
54.0 1.3
61.0 3.3
62.0 5.5
63.0 12.3
64.0 10.0
65.0 59.1
66.0 7.0
74.0 2.3
75.0 1.3
90.0 1.7
91.0 8.0
92.0 57.6
93.0 4.1
109.5 5.6
127.0 5.3
191.0 1.0
218.0 1.0
219.0 100.0
220.0 7.0
parameter in acetone
90 MHz in CDCl3

| 1H NMR | 300 MHz |
| C6 H6 I N | 11 mol% in acetone |
| p-iodoaniline | |
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Parameter ppm Hz |
Hz ppm Int.
2197.25 7.324 36 2194.40 7.315 323 2192.38 7.308 108 2187.80 7.293 113 2185.78 7.286 352 2182.94 7.276 40 1957.11 6.524 40 1954.23 6.514 349 1952.24 6.507 113 1947.64 6.492 108 1945.64 6.485 323 1942.77 6.476 35 1289.99 4.300 1000

| 1H NMR | 89.56 MHz |
| C6 H6 I N | 0.037 g : 0.5 ml CDCl3 |
| p-iodoaniline | |
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Assign. Shift(ppm) |
Hz ppm Int.
669.31 7.474 79
666.38 7.441 871
665.69 7.433 239
664.25 7.417 241
659.81 7.368 245
658.25 7.350 314
657.63 7.343 1000
654.75 7.311 97
584.38 6.526 102
581.56 6.494 977
580.88 6.486 264
579.38 6.470 250
574.88 6.419 225
573.44 6.403 240
572.75 6.396 839
569.81 6.363 67
323.06 3.608 145
in CDCl3

CCl4 solution

KBr disc

liquid film

nujol mull


OXIDATION WITH PERBENZOIC ACID

4-Iodoaniline(540-37-4) Raman Atlas of Related Products
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