2-甲基-6-硝基苯甲酸(13506-76-8)Raman光譜
InChI:InChI=1S/C8H7NO4/c1-5-3-2-4-6(9(12)13)7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: CCXSGQZMYLXTOI-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=C([N+]([O-])=O)C=CC=C1C
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Mass
MS-NW-6704
6-nitro-o-toluic acid
C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 240 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
17.0 1.6
18.0 7.4
26.0 1.0
27.0 5.8
28.0 1.7
29.0 1.3
30.0 6.8
37.0 2.8
38.0 5.5
39.0 28.7
40.0 2.4
41.0 3.5
43.0 4.5
44.0 6.2
45.0 4.0
46.0 1.7
49.0 1.2
50.0 7.1
51.0 15.8
52.0 6.8
53.0 14.1
55.0 2.3
61.0 3.4
62.0 9.5
63.0 25.6
64.0 9.1
65.0 15.2
66.0 2.3
67.0 2.4
74.0 3.3
75.0 3.4
76.0 2.5
77.0 61.6
78.0 16.4
79.0 19.2
80.0 1.5
85.0 1.1
86.0 2.4
87.0 2.1
88.0 1.4
89.0 100.0
90.0 17.3
91.0 21.8
92.0 7.0
93.0 1.2
104.0 1.2
105.0 11.3
106.0 7.0
107.0 6.0
118.0 1.6
133.0 80.7
134.0 21.1
135.0 7.3
136.0 1.0
137.0 5.5
151.0 1.1
163.0 85.9
164.0 11.7
165.0 3.0
181.0 4.3
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C8 H7 N O4
|
0.039 g : 0.5 ml DMSO-d6
|
| 6-nitro-o-toluic acid
|
 |
Assign. Shift(ppm)
A 7.998
B 7.733
C 7.608
D 2.414
|
Hz ppm Int.
3200.68 8.009 137
3192.63 7.989 151
3095.46 7.746 116
3087.65 7.726 161
3047.85 7.627 141
3039.79 7.607 201
3031.74 7.586 98
964.84 2.415 1000
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| 1H NMR |
89.56 MHz |
| C8 H7 N O4
|
0.041 g : 0.5 ml DMSO-d6
|
| 6-nitro-o-toluic acid
|
|
Assign. Shift(ppm)
A 11.
B 7.981
C 7.715
D 7.61
E 2.409
J(B,C)=1.9HZ
J(B,D)=7.6HZ
J(B,E)=0.5HZ
J(C,D)=7.6HZ
J(C,E)=0.6HZ
|
Hz ppm Int.
720.68 8.047 62
720.17 8.042 68
718.88 8.027 71
718.29 8.021 70
712.73 7.959 105
711.28 7.942 114
710.85 7.938 117
697.61 7.790 32
696.24 7.775 52
695.56 7.767 55
689.92 7.704 175
688.55 7.689 127
687.95 7.682 129
686.41 7.665 299
678.81 7.580 204
671.20 7.495 58
229.17 2.559 87
227.38 2.539 183
223.71 2.498 195
221.91 2.478 106
215.84 2.411 1000
210.46 2.350 46
209.18 2.336 36
208.67 2.330 33
207.98 2.323 32