3,4-亞甲二氧基苯胺(14268-66-7)紅外圖譜(IR2)
InChI:InChI=1S/C7H7NO2/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3H,4,8H2
InChIKey: XGNXYCFREOZBOL-UHFFFAOYSA-N
Smiles:O1C2=CC=C(N)C=C2OC1
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Mass
MS-NW-7899
3,4-(methylenedioxy)aniline
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 100 °C
Sample Temperature: 60 °C
Direct, 75 eV
17.0 2.5
18.0 11.7
26.0 1.0
27.0 1.5
28.0 3.5
29.0 1.2
33.5 1.8
38.0 1.6
39.0 2.6
39.5 1.0
40.0 1.3
41.0 2.4
50.0 2.6
51.0 6.7
52.0 24.7
53.0 7.9
54.0 1.6
62.0 1.2
63.0 1.3
65.0 1.0
67.0 1.0
68.0 5.7
68.5 7.6
78.0 6.0
79.0 46.0
80.0 8.7
81.0 2.3
91.0 1.3
106.0 3.6
107.0 6.1
108.0 6.7
109.0 2.4
135.0 1.6
136.0 25.6
137.0 100.0
138.0 8.5
150.0 1.5
165.0 1.0
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C7 H7 N O2
|
0.045 g : 0.5 ml CDCl3
|
| 3,4-(methylenedioxy)aniline
|
 |
Parameter ppm Hz
D(A) 6.595
D(B) 6.265
D(C) 6.109
J(A,B) 0.44
J(A,C) 8.12
J(B,C) 2.31
D(D) 5.831
D(E) 3.54
|
Hz ppm Int.
1982.58 6.609 217
1974.47 6.582 242
1880.64 6.269 233
1878.51 6.262 249
1837.78 6.126 179
1835.48 6.118 162
1829.67 6.099 159
1827.37 6.091 146
1749.29 5.831 1000
1061.99 3.540 78
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| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.045 g : 0.5 ml CDCl3
|
| 3,4-(methylenedioxy)aniline
|
|
Assign. Shift(ppm)
A 6.595
B 6.265
C 6.109
D 5.831
E 3.5
J(A,B)=0.4HZ
J(A,C)=8.1HZ
J(B,C)=2.3HZ
|
Hz ppm Int.
595.63 6.651 124
595.19 6.646 116
587.50 6.560 169
587.06 6.555 156
562.63 6.283 115
562.19 6.278 117
560.31 6.257 167
559.94 6.253 139
551.63 6.160 144
549.31 6.134 101
543.50 6.069 102
541.19 6.043 79
522.31 5.832 1000
317.38 3.544 45