對硝基苯甲醛(555-16-8)ESR圖譜
InChI:InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey: BXRFQSNOROATLV-UHFFFAOYSA-N
Smiles:C(=O)C1=CC=C([N+]([O-])=O)C=C1
-
Mass
MS-NW-1602
p-nitrobenzaldehyde
C7H5NO3 (Mass of molecular ion: 151)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 2.5
27.0 4.9
28.0 2.4
29.0 6.2
30.0 9.3
37.0 3.9
38.0 5.0
39.0 7.7
49.0 2.0
50.0 28.3
51.0 63.4
52.0 3.2
53.0 1.4
61.0 1.8
62.0 2.5
63.0 4.0
64.0 3.0
65.0 11.1
73.0 2.2
74.0 12.2
75.0 12.1
76.0 17.8
77.0 68.1
78.0 4.7
92.0 8.3
93.0 2.9
103.0 1.5
104.0 19.4
105.0 27.2
106.0 2.2
120.0 5.9
121.0 1.3
135.0 1.9
150.0 86.9
151.0 100.0
152.0 8.3
parameter in acetone
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C7 H5 N O3
|
7 mol% in acetone
|
| p-nitrobenzaldehyde
|
 |
Parameter ppm Hz
D(A) 8.44
D(B) 8.22
D(C) 10.23
J(A,A') 2.4
J(A,B) 8.5
J(A,B') 0.5
J(A,C) 0.4
J(A',B) 0.5
J(A',B') 8.5
J(A',C) 0.4
J(B,B') 1.8
J(B,C) 0.0
J(B',C) 0.0
DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
|
Hz ppm Int.
3068.99 10.230 1000
2538.75 8.462 89
2536.69 8.456 610
2534.86 8.450 226
2529.80 8.433 261
2527.89 8.426 802
2525.89 8.420 127
2472.27 8.241 148
2470.21 8.234 976
2468.12 8.227 313
2463.28 8.211 272
2461.26 8.204 730
2459.16 8.197 103
-
| 1H NMR |
89.56 MHz |
| C7 H5 N O3
|
0.044 g : 0.5 ml CDCl3
|
| p-nitrobenzaldehyde
|
|
Assign. Shift(ppm)
A 10.181
B 8.399
C 8.106
|
Hz ppm Int.
911.81 10.181 901
760.13 8.488 38
759.69 8.483 44
758.19 8.466 311
757.75 8.461 391
756.06 8.442 143
755.75 8.439 137
751.38 8.390 146
751.00 8.386 168
749.13 8.365 663
747.38 8.346 136
747.06 8.342 133
745.88 8.329 31
731.19 8.165 169
729.38 8.145 1000
727.19 8.120 295
722.50 8.068 202
721.25 8.054 197
720.44 8.045 610
718.50 8.023 84
REACTION WITH TERT-BUTYL-MGCL