3,5-二硝基-2-甲基苯甲酸(28169-46-2)Raman光譜
InChI:InChI=1S/C8H6N2O6/c1-4-6(8(11)12)2-5(9(13)14)3-7(4)10(15)16/h2-3H,1H3,(H,11,12)
InChIKey: CDVNZMKTJIBBBV-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1C
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Mass
MS-NW-8263
3,5-dinitro-o-toluic acid
C8H6N2O6 (Mass of molecular ion: 226)
Source Temperature: 210 °C
Sample Temperature: 140 °C
Direct, 75 eV
17.0 1.2
18.0 5.0
27.0 4.5
28.0 6.6
29.0 3.1
30.0 27.2
31.0 1.1
37.0 2.4
38.0 5.6
39.0 29.4
40.0 3.8
41.0 1.7
42.0 1.0
43.0 14.7
44.0 7.0
45.0 7.2
46.0 2.0
49.0 1.2
50.0 13.9
51.0 35.3
52.0 18.8
53.0 13.8
54.0 1.9
55.0 6.5
58.0 1.8
61.0 5.8
62.0 24.3
63.0 55.5
64.0 13.3
65.0 12.2
66.0 12.7
67.0 7.5
68.0 3.5
69.0 4.5
73.0 1.8
74.0 8.7
75.0 10.8
76.0 11.2
77.0 23.5
78.0 26.4
79.0 11.9
80.0 6.8
81.0 2.3
82.0 1.9
85.0 2.9
86.0 8.3
87.0 11.2
88.0 11.9
89.0 37.1
90.0 21.4
91.0 8.2
92.0 7.7
93.0 4.3
94.0 6.3
95.0 2.5
96.0 1.3
103.0 3.3
104.0 4.6
105.0 30.6
106.0 28.6
107.0 16.2
108.0 5.3
116.0 11.7
117.0 5.6
118.0 100.0
119.0 22.0
120.0 5.5
121.0 8.2
122.0 4.7
123.0 1.4
131.0 2.5
132.0 3.3
133.0 29.8
134.0 25.5
135.0 13.8
136.0 27.6
137.0 3.4
145.0 5.2
146.0 1.0
148.0 5.1
149.0 2.1
150.0 5.0
151.0 3.2
152.0 2.8
162.0 9.2
163.0 15.4
164.0 4.4
165.0 6.4
166.0 1.6
167.0 2.4
177.0 1.1
179.0 9.9
180.0 3.1
181.0 1.8
191.0 14.2
192.0 3.7
193.0 2.0
196.0 1.0
207.0 1.4
208.0 1.0
209.0 90.8
210.0 9.7
211.0 1.4
226.0 31.0
227.0 3.3
90 MHz in CDCl3
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C8 H6 N2 O6
|
0.039 g : 0.5 ml CDCl3
|
| 3,5-dinitro-o-toluic acid
|
 |
Assign. Shift(ppm)
A 8.819
B 8.681
C 2.626
|
Hz ppm Int.
791.56 8.839 151
791.13 8.834 158
789.06 8.811 217
788.63 8.806 219
780.56 8.716 23
778.75 8.696 227
778.31 8.691 232
776.25 8.668 158
775.81 8.663 158
235.25 2.627 1000
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| 1H NMR |
399.65 MHz |
| C8 H6 N2 O6
|
0.037 g : 0.5 ml DMSO-d6
|
| 3,5-dinitro-o-toluic acid
|
|
Assign. Shift(ppm)
A 8.801
B 8.681
C 2.636
|
Hz ppm Int.
3518.83 8.805 198
3516.24 8.799 211
3470.61 8.685 222
3468.17 8.679 197
1053.47 2.636 1000