2-Chlorophenyl isocyanate(3320-83-0) MS
Product Name2-Chlorophenyl isocyanate
CAS3320-83-0
Molecular FormulaC7H4ClNO
Molecular Weight153.57
InChIInChI=1S/C7H4ClNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey NOHQUGRVHSJYMR-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC=C1N=C=O
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MassMS-NW-2943 o-chlorophenyl isocyanate C7H4ClNO (Mass of molecular ion: 153)
Source Temperature: 280 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.0 28.0 1.9 37.0 5.1 38.0 6.0 39.0 7.8 44.5 3.9 49.0 1.4 50.0 3.6 51.0 2.3 52.0 1.4 61.0 2.4 62.0 5.3 62.5 1.5 63.0 14.4 64.0 6.6 72.0 1.1 73.0 2.3 74.0 1.6 75.0 2.2 76.5 2.7 88.0 1.5 89.0 5.8 90.0 31.3 91.0 2.4 98.0 3.4 100.0 1.1 124.0 1.1 125.0 32.9 126.0 2.6 127.0 10.1 153.0 100.0 154.0 7.7 155.0 32.3 156.0 2.6
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C7 H4 Cl N O 0.05 ml : 0.5 ml CDCl3 o-chlorophenyl isocyanate 
Assign. Shift(ppm)
A 7.354 B 7.169 C 7.09 D 7.06 90MHZ : HSP-02-555
Hz ppm Int.2947.39 7.375 76 2944.34 7.368 747 2943.97 7.367 689 2942.75 7.364 731 2942.38 7.363 759 2940.67 7.359 81 2940.19 7.357 78 2939.70 7.356 75 2938.60 7.353 85 2936.40 7.348 833 2936.04 7.347 795 2934.81 7.344 896 2934.45 7.343 836 2931.52 7.336 43 2878.42 7.203 44 2876.83 7.199 52 2874.76 7.194 399 2873.29 7.190 431 2870.85 7.184 79 2869.26 7.180 87 2867.31 7.175 842 2865.60 7.171 802 2862.06 7.162 72 2859.50 7.156 920 2857.91 7.152 843 2854.74 7.144 51 2854.25 7.142 52 2852.91 7.139 48 2851.44 7.135 33 2850.71 7.134 36 2849.00 7.129 42 2848.14 7.127 53 2847.17 7.125 66 2846.56 7.123 65 2845.09 7.119 84 2843.38 7.115 699 2841.67 7.111 912 2839.72 7.106 93 2839.23 7.105 92 2837.89 7.101 105 2835.94 7.097 677 2835.45 7.095 625 2833.74 7.091 952 2831.18 7.085 111 2830.32 7.082 125 2827.88 7.076 627 2827.15 7.075 1000 2826.78 7.074 986 2826.17 7.072 752 2825.32 7.070 740 2824.95 7.069 681 2821.53 7.061 87 2819.34 7.055 651 2818.97 7.054 680 2817.63 7.051 572 2817.26 7.050 555 2814.09 7.042 45
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1H NMR 89.56 MHz C7 H4 Cl N O 0.05 ml : 0.5 ml CDCl3 o-chlorophenyl isocyanate Assign. Shift(ppm)
A 7.34 B 7.20 to 6.98
Hz ppm Int.666.25 7.440 65 665.13 7.427 173 663.00 7.403 224 662.31 7.396 251 660.06 7.371 209 657.94 7.347 241 657.13 7.338 195 656.13 7.327 181 655.06 7.315 653 651.31 7.273 119 649.88 7.257 95 647.31 7.228 70 646.25 7.216 252 642.88 7.179 274 641.13 7.159 331 640.06 7.147 823 639.25 7.138 1000 637.19 7.115 691 636.69 7.110 808 635.75 7.099 471 634.81 7.089 785 633.88 7.078 702 630.44 7.040 165 629.81 7.033 307 627.75 7.010 67 626.81 6.999 129 624.81 6.977 121
in CDCl3
liquid film
