m-Tolyl isocyanate(621-29-4) IR1
Product Namem-Tolyl isocyanate
CAS621-29-4
Molecular FormulaC8H7NO
Molecular Weight133.15
InChIInChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey CPPGZWWUPFWALU-UHFFFAOYSA-N
SmilesC1(N=C=O)=CC=CC(C)=C1
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MassMS-NW-2939 m-tolyl isocyanate C8H7NO (Mass of molecular ion: 133)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.3 27.0 3.4 28.0 1.2 37.0 2.2 38.0 4.1 39.0 10.7 40.0 1.2 41.0 1.1 50.0 5.0 51.0 8.3 52.0 7.8 52.5 1.5 53.0 1.4 62.0 1.6 63.0 4.5 64.0 2.5 65.0 5.2 66.5 1.2 75.0 1.1 76.0 2.6 77.0 9.7 78.0 17.7 79.0 3.7 89.0 1.4 90.0 2.0 91.0 13.2 92.0 1.1 103.0 1.3 104.0 36.0 105.0 13.4 106.0 1.2 132.0 28.6 133.0 100.0 134.0 9.3
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 N O 0.05 ml : 0.5 ml CDCl3 m-tolyl isocyanate 
Assign. Shift(ppm)
A 7.144 B 6.958 C 6.85 D 6.84 E 2.280 90MHZ : HSP-02-551
Hz ppm Int.2863.40 7.165 115 2862.79 7.164 109 2855.71 7.146 220 2855.35 7.145 208 2854.98 7.144 226 2848.39 7.128 122 2847.66 7.126 151 2786.01 6.972 112 2785.28 6.970 154 2784.42 6.968 179 2784.06 6.967 177 2783.20 6.965 167 2782.47 6.963 122 2778.32 6.952 98 2777.22 6.950 136 2776.61 6.948 162 2775.88 6.946 141 2774.90 6.944 104 2737.92 6.851 326 2736.82 6.849 437 2736.33 6.847 454 2735.60 6.845 394 2729.86 6.831 125 2729.37 6.830 159 2728.88 6.829 158 2728.27 6.827 155 2727.78 6.826 136 2727.17 6.824 127 2726.68 6.823 119 2726.07 6.822 101 911.87 2.282 998 911.50 2.281 997 911.13 2.280 1000
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1H NMR 89.56 MHz C8 H7 N O 0.05 ml : 0.5 ml CDCl3 m-tolyl isocyanate Assign. Shift(ppm)
A 7.143 B *1 6.97 C 6.88 D *1 6.86 E 2.294
Hz ppm Int.650.13 7.260 52 643.69 7.188 40 642.44 7.174 138 640.00 7.147 45 636.94 7.112 35 634.38 7.084 218 628.94 7.023 60 627.31 7.005 133 626.69 6.998 140 625.88 6.989 125 625.19 6.981 96 621.44 6.939 31 619.81 6.921 79 619.13 6.914 84 616.75 6.887 279 616.13 6.880 262 615.31 6.871 245 613.25 6.848 89 612.50 6.839 70 611.75 6.831 54 611.13 6.824 65 610.56 6.818 65 609.50 6.806 69 609.00 6.800 70 205.75 2.298 1000 205.25 2.292 887
in CDCl3
liquid film
