鄰硝基苯甲醛(552-89-6)紅外圖譜(IR1)
InChI:InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
InChIKey: CMWKITSNTDAEDT-UHFFFAOYSA-N
Smiles:C(=O)C1=CC=CC=C1[N+]([O-])=O
-
Mass
MS-NW-7213
o-nitrobenzaldehyde
C7H5NO3 (Mass of molecular ion: 151)
Source Temperature: 220 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 4.8
28.0 3.8
29.0 4.4
30.0 7.0
37.0 4.3
38.0 5.1
39.0 24.9
40.0 1.1
49.0 2.5
50.0 34.5
51.0 54.3
52.0 6.5
53.0 4.1
61.0 2.1
62.0 2.7
63.0 4.9
64.0 3.9
65.0 77.1
66.0 4.6
73.0 2.2
74.0 10.9
75.0 10.2
76.0 45.2
77.0 24.8
78.0 2.8
79.0 1.3
91.0 1.0
92.0 1.9
93.0 56.3
94.0 4.0
104.0 27.2
105.0 3.4
121.0 100.0
122.0 8.3
134.0 2.1
parameter in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C7 H5 N O3
|
10 wt% in CCl4
|
| o-nitrobenzaldehyde
|
 |
Parameter ppm Hz
D(A) 8.15
D(B) 7.75
D(C) 7.78
D(D) 7.88
D(E) 10.03
J(A,B) 8.18
J(A,C) 1.15
J(A,D) 0.45
J(A,E) 0.30
J(B,C) 7.44
J(B,D) 1.49
J(B,E) 0.0
J(C,D) 7.69
J(C,E) 0.30
J(D,E) 0.0
SMITH,W.B. ET AL. J.AM.CHEM.SOC. 94, 1959 (1972)
THE VALUES OF J(A,E) AND J(C,E) ARE OBTAINED FROM :
CONTRERAS,R.H. ET AL. ORG.MAGN.RESON. 12, 542 (1979)
|
Hz ppm Int.
3009.02 10.030 1000
2454.36 8.181 12
2449.77 8.166 215
2448.32 8.161 149
2447.01 8.157 127
2442.67 8.142 240
2440.50 8.135 249
2435.35 8.118 19
2369.03 7.897 168
2366.79 7.889 196
2362.95 7.876 176
2361.60 7.872 209
2360.04 7.867 299
2355.39 7.851 26
2343.09 7.810 70
2341.35 7.804 109
2335.72 7.786 298
2333.98 7.780 286
2331.94 7.773 315
2329.18 7.764 502
2326.68 7.756 197
2324.38 7.748 280
2322.42 7.741 231
2316.99 7.723 84
2315.06 7.717 60
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| 1H NMR |
89.56 MHz |
| C7 H5 N O3
|
0.043 g : 0.5 ml CDCl3
|
| o-nitrobenzaldehyde
|
|
Assign. Shift(ppm)
A 10.422
B 8.12
C 7.96
D 7.81
E 7.78
|
Hz ppm Int.
933.47 10.423 1000
732.71 8.182 132
732.28 8.177 137
730.08 8.152 95
727.66 8.125 181
726.27 8.110 140
723.49 8.079 230
722.97 8.073 241
719.82 8.038 59
718.58 8.024 114
718.14 8.019 114
715.36 7.988 107
713.96 7.972 178
711.33 7.943 205
709.13 7.918 400
708.62 7.913 327
707.01 7.895 124
706.49 7.889 132
706.05 7.884 125
704.74 7.869 125
703.93 7.860 53
702.17 7.841 435
701.66 7.835 504
699.98 7.816 229
699.39 7.810 222
697.63 7.790 288
697.12 7.784 203
696.75 7.780 169
695.14 7.762 291
692.43 7.732 280