3-甲基-2-硝基苯甲酸(5437-38-7)紅外圖譜(IR1)
InChI:InChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: DGDAVTPQCQXLGU-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=CC(C)=C1[N+]([O-])=O
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Mass
MS-NW-6686
2-nitro-m-toluic acid
C8H7NO4 (Mass of molecular ion: 181)
Source Temperature: 200 °C
Sample Temperature: 130 °C
Direct, 75 eV
18.0 1.9
26.0 1.9
27.0 8.7
28.0 2.6
29.0 2.9
30.0 14.0
37.0 4.4
38.0 8.9
39.0 40.6
40.0 3.6
41.0 5.2
43.0 23.0
44.0 2.2
45.0 7.7
46.0 2.6
49.0 2.1
50.0 12.2
51.0 27.0
52.0 15.2
53.0 17.7
54.0 1.2
55.0 3.5
61.0 5.6
62.0 16.4
63.0 43.3
64.0 23.2
65.0 35.7
66.0 4.2
67.0 2.1
68.0 1.5
73.0 1.1
74.0 5.5
75.0 6.4
76.0 4.3
77.0 100.0
78.0 18.8
79.0 38.9
80.0 5.0
81.0 2.2
85.0 1.9
86.0 3.7
87.0 3.8
88.0 3.2
89.0 43.8
90.0 17.3
91.0 59.9
92.0 30.6
93.0 3.8
103.0 2.2
104.0 4.0
105.0 21.1
106.0 4.5
107.0 7.9
108.0 2.6
116.0 3.2
117.0 5.4
118.0 6.2
119.0 52.7
120.0 6.3
121.0 1.0
133.0 11.3
134.0 2.0
135.0 17.7
136.0 2.5
146.0 2.0
147.0 1.2
151.0 1.1
163.0 28.8
164.0 4.8
181.0 25.6
182.0 2.5
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
|
| 2-nitro-m-toluic acid
|
 |
Assign. Shift(ppm)
A 13.9
B 7.868
C 7.710
D 7.622
E 2.294
|
Hz ppm Int.
3149.92 7.882 93
3149.28 7.881 105
3148.42 7.878 115
3147.99 7.877 102
3142.22 7.863 114
3141.58 7.861 127
3140.73 7.859 131
3140.30 7.858 117
3087.31 7.726 72
3086.67 7.724 95
3086.03 7.722 100
3085.17 7.720 80
3079.61 7.706 121
3078.97 7.705 155
3078.33 7.703 143
3077.48 7.701 115
3053.12 7.640 155
3045.43 7.621 229
3037.73 7.601 91
917.13 2.295 1000
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| 1H NMR |
89.56 MHz |
| C8 H7 N O4
|
0.045 g : 0.5 ml DMSO-d6
|
| 2-nitro-m-toluic acid
|
|
Assign. Shift(ppm)
A 13.
B 7.86
C 7.69
D 7.64
E 2.293
|
Hz ppm Int.
709.78 7.926 55
709.23 7.920 50
707.36 7.899 63
706.59 7.890 59
702.97 7.850 97
700.55 7.823 128
700.00 7.816 120
694.17 7.751 54
693.62 7.745 56
689.01 7.694 203
688.57 7.689 198
686.92 7.670 404
680.21 7.596 136
679.22 7.584 57
672.63 7.511 36
205.45 2.294 1000