3-Iodotoluene(625-95-6) IR1
Product Name3-Iodotoluene
CAS625-95-6
Molecular FormulaC7H7I
Molecular Weight218.04
InChIInChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKey VLCPISYURGTGLP-UHFFFAOYSA-N
SmilesC1(I)=CC=CC(C)=C1
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MassMS-NW-4188 m-iodotoluene C7H7I (Mass of molecular ion: 218)
Source Temperature: 230 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 1.3 37.0 1.1 38.0 2.7 39.0 13.4 40.0 1.2 41.0 3.2 50.0 5.3 51.0 5.5 52.0 1.7 61.0 1.5 62.0 4.0 63.0 10.7 64.0 3.8 65.0 35.4 66.0 2.0 74.0 1.4 75.0 1.1 89.0 10.3 90.0 6.1 91.0 100.0 92.0 7.4 109.0 1.7 127.0 2.9 217.0 1.0 218.0 96.8 219.0 7.5
parameter in CDCl3
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1H NMR 300 MHz C7 H7 I 5.0 mol% in CCl4 m-iodotoluene 
Parameter ppm Hz
D(A) 7.031 D(B) 6.896 D(C) 7.419 D(D) 7.475 J(A,B) 7.59 J(A,C) 1.11 J(A,D) 1.70 J(B,C) 7.87 J(B,D) 0.36 J(C,D) 1.68 D(E) 2.28 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2244.19 7.481 69 2242.55 7.475 140 2240.96 7.470 84 2231.06 7.437 52 2229.85 7.433 66 2228.26 7.428 42 2223.29 7.411 55 2222.08 7.407 69 2220.49 7.402 48 2114.85 7.049 40 2113.65 7.045 52 2113.26 7.044 51 2112.05 7.040 40 2107.27 7.024 60 2106.07 7.020 74 2105.68 7.019 75 2104.47 7.015 56 2076.04 6.920 84 2068.36 6.895 128 2060.73 6.869 50 684.01 2.280 1000
in CDCl3
liquid film
GAMMA-RAY IRRAD., ADSORBED ON SILICA-GEL, 77K
