異氰酸間甲苯酯(621-29-4)Raman光譜
InChI:InChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChIKey: CPPGZWWUPFWALU-UHFFFAOYSA-N
Smiles:C1(N=C=O)=CC=CC(C)=C1
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Mass
MS-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