2-Methylphenyl isocyanate(614-68-6) IR1
Product Name2-Methylphenyl isocyanate
CAS614-68-6
Molecular FormulaC8H7NO
Molecular Weight133.15
InChIInChI=1S/C8H7NO/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3
InChIKey VAYMIYBJLRRIFR-UHFFFAOYSA-N
SmilesC1(N=C=O)=CC=CC=C1C
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MassMS-IW-3836 o-tolyl isocyanate C8H7NO (Mass of molecular ion: 133)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.7 37.0 1.3 38.0 2.3 39.0 6.1 50.0 5.9 51.0 9.8 51.5 1.3 52.0 8.1 52.5 2.1 53.0 1.3 61.0 1.0 62.0 2.0 63.0 4.8 64.0 2.6 65.0 3.6 66.5 1.9 74.0 1.3 75.0 2.0 76.0 3.6 77.0 11.7 78.0 25.8 79.0 5.1 89.0 4.8 90.0 3.4 91.0 10.9 102.0 1.1 103.0 1.9 104.0 64.5 105.0 37.6 106.0 3.1 132.0 29.4 133.0 100.0 134.0 9.2
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H7 N O 0.05 ml : 0.5 ml CDCl3 o-tolyl isocyanate 
Assign. Shift(ppm)
A 7.13 B *1 7.09 C *1 7.05 D 6.993 E 2.267
Hz ppm Int.2853.76 7.141 142 2852.78 7.139 134 2852.05 7.137 104 2847.17 7.125 165 2846.19 7.122 178 2845.58 7.121 202 2844.97 7.119 187 2842.77 7.114 71 2842.16 7.112 71 2837.16 7.100 150 2836.67 7.098 165 2835.08 7.094 134 2834.59 7.093 142 2829.22 7.080 188 2827.64 7.076 131 2827.15 7.075 141 2825.56 7.071 183 2823.73 7.066 231 2818.24 7.052 170 2816.53 7.048 180 2810.79 7.034 68 2809.20 7.030 60 2799.07 7.004 216 2797.36 7.000 213 2791.38 6.985 138 2789.92 6.981 150 906.01 2.268 1000
in CDCl3
liquid film
