1,3-二硝基苯(99-65-0)紅外圖譜(IR2)
InChI:InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
Smiles:C1([N+]([O-])=O)=CC=CC([N+]([O-])=O)=C1
-
Mass
MS-NW-0221
m-dinitrobenzene
C6H4N2O4 (Mass of molecular ion: 168)
Source Temperature: 120 °C
Sample Temperature: 0 °C
Direct, 75 eV
26.0 1.6
27.0 1.4
28.0 1.0
29.0 1.1
30.0 96.7
37.0 8.0
38.0 12.3
39.0 9.8
40.0 1.0
46.0 4.8
49.0 3.9
50.0 81.9
51.0 12.9
52.0 4.1
53.0 2.1
54.0 1.0
55.0 1.5
61.0 4.2
62.0 7.0
63.0 22.8
64.0 25.7
65.0 1.6
66.0 1.1
73.0 5.8
74.0 37.8
75.0 85.3
76.0 100.0
77.0 8.7
78.0 1.1
79.0 1.3
87.0 1.1
88.0 1.1
90.0 1.0
92.0 33.6
93.0 2.8
122.0 32.3
123.0 2.2
138.0 2.0
152.0 3.6
168.0 84.2
169.0 6.5
170.0 1.2
parameter in CDCl3
400 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H4 N2 O4
|
15 wt% in CDCl3
|
| m-dinitrobenzene
|
 |
Parameter ppm Hz
D(A) 9.073
D(B) 8.573
D(C) 7.805
J(A,B) 2.18
J(A,B') 2.18
J(A,C) 0.37
J(B,B') 0.00
J(B,C) 8.22
J(B',C) 8.22
BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
|
Hz ppm Int.
2724.07 9.080 403
2721.92 9.073 797
2719.77 9.066 425
2577.17 8.591 936
2574.99 8.583 901
2568.94 8.563 1000
2566.78 8.556 983
2349.58 7.832 418
2341.37 7.805 742
2333.15 7.777 363
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| 1H NMR |
399.65 MHz |
| C6 H4 N2 O4
|
0.036 g : 0.5 ml CDCl3
|
| m-dinitrobenzene
|
|
Assign. Shift(ppm)
A 9.083
B 8.615
C 7.871
|
Hz ppm Int.
3632.57 9.090 345
3630.37 9.084 641
3628.17 9.079 360
3448.36 8.629 966
3446.17 8.623 930
3442.50 8.614 58
3440.19 8.609 1000
3437.99 8.603 981
3153.93 7.892 370
3150.76 7.884 21
3145.75 7.872 658
3140.38 7.858 22
3137.57 7.851 353
ANION RADICAL, ELECTROLYTIC REDUCTION IN DME
ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN