2-Iodotoluene(615-37-2) ESR
Product Name2-Iodotoluene
CAS615-37-2
Molecular FormulaC7H7I
Molecular Weight218.04
InChIInChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey RINOYHWVBUKAQE-UHFFFAOYSA-N
SmilesC1(I)=CC=CC=C1C
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MassMS-NW-5398 o-iodotoluene C7H7I (Mass of molecular ion: 218)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 1.2 37.0 1.6 38.0 3.6 39.0 14.7 40.0 1.2 41.0 2.7 50.0 5.8 51.0 6.0 52.0 1.7 61.0 2.1 62.0 5.6 63.0 13.3 64.0 4.2 65.0 31.9 66.0 2.0 74.0 1.6 75.0 1.1 86.0 1.3 87.0 1.0 89.0 12.6 90.0 12.3 91.0 96.0 92.0 7.8 127.0 3.5 218.0 100.0 219.0 7.9
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C7 H7 I 4.9 mol% in CCl4 o-iodotoluene 
Parameter ppm Hz
D(A) 7.147 D(B) 7.142 D(C) 6.777 D(D) 7.730 J(A,B) 7.60 J(A,C) 1.69 J(A,D) 0.44 J(B,C) 7.38 J(B,D) 1.18 J(C,D) 7.92 D(E) 2.41 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2323.77 7.746 58 2323.03 7.743 93 2322.29 7.741 59 2315.11 7.717 86 2148.99 7.163 12 2146.07 7.154 183 2145.33 7.151 191 2142.01 7.140 122 2141.32 7.138 159 2140.13 7.134 102 2041.43 6.805 47 2037.27 6.791 52 2036.53 6.788 47 2033.51 6.778 49 2032.37 6.775 45 2029.60 6.765 41 2028.36 6.761 42 2024.45 6.748 38 723.01 2.410 1000
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1H NMR 399.65 MHz C7 H7 I 0.05 ml : 0.5 ml CDCl3 o-iodotoluene Assign. Shift(ppm)
A 7.775 B 7.20 C 6.826 D 2.396
Hz ppm Int.3111.57 7.786 148 3103.88 7.767 173 2879.88 7.207 156 2878.78 7.204 189 2877.44 7.200 194 2874.27 7.192 371 2873.41 7.190 414 2869.87 7.181 35 2736.21 6.847 53 2735.72 6.846 53 2732.54 6.838 71 2730.83 6.834 46 2729.86 6.831 47 2727.78 6.826 77 2727.17 6.824 76 2724.37 6.817 77 2723.27 6.815 52 2722.29 6.812 45 2719.24 6.805 48 2718.75 6.803 47 957.52 2.396 1000
in CDCl3
liquid film
GAMMA-RAY IRRAD., ADSORBED ON SILICA-GEL, 77K
