3-Iodoaniline(626-01-7) IR1
Product Name3-Iodoaniline
CAS626-01-7
Molecular FormulaC6H6IN
Molecular Weight219.02
InChIInChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKey FFCSRWGYGMRBGD-UHFFFAOYSA-N
SmilesC1(N)=CC=CC(I)=C1
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MassMS-NW-0690 m-iodoaniline C6H6IN (Mass of molecular ion: 219)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 1.6 28.0 3.2 37.0 1.9 38.0 4.5 39.0 11.2 40.0 1.2 41.0 2.7 50.0 2.0 51.0 1.2 52.0 4.1 61.0 1.6 62.0 3.1 63.0 6.8 64.0 6.0 65.0 38.9 66.0 4.5 74.0 1.8 90.0 1.2 91.0 7.3 92.0 65.6 93.0 5.0 109.5 7.2 127.0 3.6 219.0 100.0 220.0 7.0
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C6 H6 I N 0.045 g : 0.5 ml CDCl3 m-iodoaniline 
Assign. Shift(ppm)
A 7.04 B 7.01 C 6.84 D 6.595 E 3.55 J(A,B)=1.4HZ J(A,C)=7.6HZ J(A,D)=1.4HZ J(B,C)=0.8HZ J(B,D)=2.3HZ J(C,D)=7.9HZ 400MHZ:HSP-44-804
Hz ppm Int.637.69 7.121 96 636.19 7.104 193 634.81 7.089 161 630.13 7.036 290 629.13 7.025 1000 627.56 7.008 668 626.38 6.994 258 620.00 6.923 225 619.00 6.912 142 613.44 6.850 100 612.13 6.835 386 611.38 6.827 280 604.94 6.755 195 604.13 6.746 199 595.06 6.645 272 593.69 6.629 289 592.81 6.620 263 591.44 6.604 238 587.19 6.557 151 585.63 6.539 160 585.19 6.535 138 583.63 6.517 124 318.31 3.555 669
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1H NMR 399.65 MHz C6 H6 I N 0.05 ml : 0.5 ml CDCl3 m-iodoaniline Assign. Shift(ppm)
A 7.029 B 6.955 C 6.808 D 6.540 E 3.56 90MHZ:HSP-04-515
Hz ppm Int.2814.70 7.043 419 2813.72 7.041 475 2813.11 7.039 459 2812.13 7.037 399 2809.94 7.032 80 2806.88 7.024 476 2806.03 7.022 551 2805.30 7.020 543 2804.44 7.018 460 2799.19 7.005 32 2792.36 6.988 30 2791.99 6.987 30 2791.63 6.986 30 2790.04 6.982 31 2781.74 6.961 705 2779.91 6.956 827 2777.83 6.951 646 2733.28 6.840 34 2728.88 6.829 618 2725.22 6.820 66 2724.00 6.816 70 2720.83 6.809 1000 2716.19 6.797 56 2713.01 6.789 595 2709.47 6.780 35 2619.26 6.554 478 2618.29 6.552 456 2616.94 6.549 474 2616.09 6.546 420 2611.21 6.534 415 2610.23 6.532 399 2608.89 6.528 415 2607.91 6.526 366 1423.22 3.562 182
in CDCl3
CCl4 solution
liquid film
