4-Iodoaniline(540-37-4) 13C NMR
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
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MassMS-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
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1H NMR 300 MHz C6 H6 I N 11 mol% in acetone p-iodoaniline 
Parameter ppm Hz
D(A) 7.30 D(B) 6.50 J(A,A') 2.3 J(A,B) 8.4 J(A,B') 0.3 J(A',B) 0.3 J(A',B') 8.4 J(B,B') 2.6 D(C) 4.30 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
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
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1H NMR 89.56 MHz C6 H6 I N 0.037 g : 0.5 ml CDCl3 p-iodoaniline Assign. Shift(ppm)
A 3.61 B 6.449 C 7.389
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
