间硝基甲苯(99-08-1)ESR图谱
InChI:InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Smiles:C1(C)=CC=CC([N+]([O-])=O)=C1
-
Mass
MS-NW-2183
m-nitrotoluene
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 280 °C
Sample Temperature: 170 °C
Reservoir, 75 eV
18.0 1.1
27.0 1.8
30.0 3.6
37.0 1.1
38.0 2.4
39.0 16.9
40.0 1.1
41.0 4.7
50.0 4.2
51.0 6.9
52.0 1.8
53.0 1.6
61.0 1.2
62.0 3.4
63.0 10.5
64.0 3.1
65.0 46.4
66.0 2.8
74.0 1.0
75.0 1.0
77.0 6.5
78.0 1.4
79.0 7.4
89.0 7.6
90.0 4.2
91.0 100.0
92.0 8.0
107.0 7.7
121.0 1.6
137.0 51.2
138.0 4.3
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C7 H7 N O2
|
5.0 mol% in CCl4
|
| m-nitrotoluene
|
 |
Parameter ppm Hz
D(A) 7.431
D(B) 7.367
D(C) 7.964
D(D) 7.979
J(A,B) 7.62
J(A,C) 1.00
J(A,D) 1.69
J(B,C) 8.24
J(B,D) 0.47
J(C,D) 2.32
D(E) 2.47
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
|
Hz ppm Int.
2395.54 7.985 52
2394.32 7.981 187
2392.94 7.976 207
2391.66 7.972 76
2386.92 7.956 62
2385.64 7.952 66
2384.67 7.949 43
2383.40 7.945 37
2235.32 7.451 28
2233.89 7.446 54
2232.41 7.441 33
2227.67 7.426 71
2226.24 7.421 102
2224.81 7.416 63
2218.58 7.395 21
2217.31 7.391 69
2216.19 7.387 56
2209.91 7.366 70
2208.84 7.363 70
2202.46 7.342 23
2201.29 7.338 30
2200.22 7.334 11
740.99 2.470 1000
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| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.04 ml : 0.5 ml CDCl3
|
| m-nitrotoluene
|
|
Assign. Shift(ppm)
A 8.09 to 7.92
B 7.51
C 7.39
D 2.46
|
Hz ppm Int.
721.06 8.052 108
720.63 8.047 129
719.88 8.038 154
719.19 8.031 190
718.56 8.024 201
717.81 8.015 148
716.88 8.005 117
716.06 7.996 135
713.88 7.971 106
713.38 7.966 96
712.19 7.953 31
711.56 7.946 39
711.00 7.939 35
671.25 7.495 105
670.81 7.491 116
669.44 7.475 513
667.63 7.455 96
667.06 7.449 82
666.00 7.437 77
665.06 7.426 42
661.75 7.389 167
654.00 7.303 43
220.63 2.464 1000
220.19 2.459 895
ANION RADICAL, ELECTROLYTIC REDUCTION IN ACETONITRILE