鄰硝基甲苯(88-72-2)質(zhì)譜(MS)
InChI:InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N
Smiles:C1(C)=CC=CC=C1[N+]([O-])=O
-
Mass
MS-NW-5503
o-nitrotoluene
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
26.0 1.0
27.0 3.1
28.0 2.7
30.0 3.1
37.0 1.9
38.0 4.2
39.0 25.4
40.0 1.9
41.0 6.4
50.0 7.2
51.0 12.4
52.0 4.0
53.0 3.0
61.0 2.2
62.0 5.8
63.0 17.3
64.0 7.6
65.0 79.7
66.0 6.2
74.0 1.9
75.0 1.8
76.0 1.7
77.0 19.5
78.0 4.7
79.0 4.0
86.0 1.3
87.0 1.0
89.0 17.5
90.0 9.9
91.0 60.6
92.0 49.4
93.0 6.2
107.0 1.2
120.0 100.0
121.0 9.1
137.0 12.5
138.0 1.1
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C7 H7 N O2
|
5.0 mol% in CCl4
|
| o-nitrotoluene
|
 |
Parameter ppm Hz
D(A) 7.288
D(B) 7.429
D(C) 7.293
D(D) 7.895
J(A,B) 7.61
J(A,C) 1.45
J(A,D) 0.35
J(B,C) 7.28
J(B,D) 1.35
J(C,D) 8.18
D(E) 2.59
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
|
Hz ppm Int.
2373.62 7.912 69
2372.04 7.907 73
2370.46 7.902 17
2368.23 7.894 14
2365.01 7.883 80
2363.82 7.879 85
2237.45 7.458 31
2236.11 7.454 32
2230.08 7.434 86
2229.18 7.431 55
2228.24 7.427 49
2222.70 7.409 64
2221.31 7.404 61
2196.17 7.321 37
2194.63 7.315 76
2190.62 7.302 94
2189.19 7.297 130
2187.41 7.291 111
2185.97 7.287 30
2183.20 7.277 63
2181.47 7.272 75
2180.58 7.269 59
2179.04 7.263 28
777.02 2.590 1000
-
| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.04 ml : 0.5 ml CDCl3
|
| o-nitrotoluene
|
|
Assign. Shift(ppm)
A 7.94
B 7.48
C 7.41 to 7.20
D 2.589
|
Hz ppm Int.
716.94 8.006 67
714.94 7.983 79
712.88 7.960 42
707.13 7.896 122
707.00 7.895 122
678.81 7.580 32
672.69 7.512 69
670.94 7.492 67
669.56 7.477 47
666.25 7.440 171
664.38 7.419 164
661.94 7.392 167
660.13 7.371 146
658.81 7.357 132
655.50 7.320 103
653.25 7.294 83
650.75 7.267 66
649.19 7.249 35
646.69 7.221 30
231.88 2.590 1000
-
| 1H NMR |
399.65 MHz |
| C7 H7 N O2
|
0.05 ml : 0.5 ml CDCl3
|
| o-nitrotoluene
|
|
Assign. Shift(ppm)
A 7.931
B 7.487
C 7.33
D 7.33
E 2.573
|
Hz ppm Int.
3174.93 7.945 152
3173.46 7.941 149
3170.90 7.935 40
3169.31 7.931 32
3166.26 7.923 166
3165.16 7.920 163
3001.22 7.510 78
2999.88 7.507 80
2993.77 7.491 180
2992.31 7.488 148
2986.21 7.473 117
2984.86 7.469 114
2934.81 7.344 139
2934.20 7.342 133
2932.37 7.338 165
2931.76 7.336 190
2931.03 7.334 181
2930.30 7.333 148
2929.57 7.331 97
2927.25 7.325 186
2925.66 7.321 116
2924.93 7.319 133
2924.19 7.317 142
2923.46 7.316 133
2920.41 7.308 86
2919.80 7.306 87
1038.82 2.600 38
1028.20 2.573 1000
1017.58 2.547 32
ANION RADICAL, ELECTROREDUCTION IN CH3CN