3-硝基鄰苯二甲酸(603-11-2)紅外圖譜(IR1)
InChI:InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N
Smiles:C1(C(O)=O)=CC=CC([N+]([O-])=O)=C1C(O)=O
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Mass
MS-NW-8175
3-nitrophthalic acid
C8H5NO6 (Mass of molecular ion: 211)
Source Temperature: 210 °C
Sample Temperature: 190 °C
Direct, 75 eV
16.0 1.3
17.0 2.4
18.0 13.9
27.0 3.0
28.0 8.2
30.0 22.7
37.0 5.7
37.5 1.2
38.0 5.1
39.0 19.7
44.0 48.4
45.0 5.4
46.0 1.3
49.0 3.1
50.0 19.1
51.0 12.8
52.0 1.7
53.0 8.9
55.0 2.2
61.0 2.6
62.0 4.0
63.0 11.0
64.0 7.1
65.0 79.8
66.0 5.3
73.0 4.7
74.0 28.0
75.0 100.0
76.0 18.7
77.0 5.9
79.0 1.0
81.0 14.6
91.0 11.5
92.0 8.3
93.0 13.8
94.0 1.0
103.0 20.9
104.0 8.0
105.0 4.1
107.0 2.0
109.0 5.0
119.0 11.9
120.0 2.2
121.0 53.7
122.0 4.7
123.0 8.5
137.0 15.9
138.0 1.3
147.0 2.5
148.0 1.5
149.0 90.9
150.0 10.7
151.0 2.4
163.0 2.8
167.0 90.8
168.0 7.7
169.0 1.0
177.0 1.1
193.0 1.0
194.0 3.6
211.0 1.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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| 1H NMR |
399.65 MHz |
| C8 H5 N O6
|
0.035 g : 0.5 ml DMSO-d6
|
| 3-nitrophthalic acid
|
 |
Assign. Shift(ppm)
A 13.8
B 8.321
C 8.246
D 7.809
|
Hz ppm Int.
5530.78 13.840 26
3330.69 8.335 625
3329.63 8.332 707
3322.36 8.314 714
3321.29 8.311 724
3300.14 8.258 636
3299.28 8.256 639
3292.44 8.239 738
3291.38 8.236 680
3128.76 7.829 646
3120.86 7.809 1000
3112.74 7.789 565
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| 1H NMR |
89.56 MHz |
| C8 H5 N O6
|
0.039 g : 0.5 ml DMSO-d6
|
| 3-nitrophthalic acid
|
|
Assign. Shift(ppm)
A 12.
B 8.30
C 8.24
D 7.808
|
Hz ppm Int.
749.13 8.365 490
747.85 8.351 606
745.46 8.324 39
744.78 8.316 38
742.13 8.287 618
741.10 8.275 958
739.82 8.261 904
736.23 8.221 49
734.27 8.199 1000
732.98 8.185 535
730.85 8.161 40
705.81 7.881 806
697.86 7.793 998
695.81 7.770 40
689.92 7.704 417