對硝基甲苯(99-99-0)紅外圖譜(IR2)
InChI:InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYSA-N
Smiles:C1(C)=CC=C([N+]([O-])=O)C=C1
-
Mass
MS-NW-6817
p-nitrotoluene
C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 2.7
28.0 2.3
30.0 5.1
37.0 1.6
38.0 3.2
39.0 21.2
40.0 1.5
41.0 5.5
50.0 6.7
51.0 9.5
52.0 2.9
53.0 2.3
61.0 1.9
62.0 5.0
63.0 13.7
64.0 3.8
65.0 57.8
66.0 3.4
74.0 1.9
75.0 1.6
77.0 11.8
78.0 2.8
79.0 12.4
86.0 1.3
87.0 1.1
89.0 10.2
90.0 4.1
91.0 100.0
92.0 8.0
106.0 1.2
107.0 20.4
108.0 1.7
121.0 1.9
137.0 75.7
138.0 6.3
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
89.56 MHz |
| C7 H7 N O2
|
0.040 g : 0.5 ml CDCl3
|
| p-nitrotoluene
|
 |
Assign. Shift(ppm)
A 8.098
B 7.312
C 2.462
|
Hz ppm Int.
732.81 8.183 32
730.13 8.153 261
728.38 8.133 101
723.44 8.078 99
721.56 8.057 344
719.19 8.031 60
661.88 7.391 36
661.13 7.382 43
659.50 7.364 263
658.81 7.357 285
658.13 7.349 175
657.38 7.341 110
656.69 7.333 84
652.63 7.288 75
652.00 7.281 102
650.63 7.265 237
649.94 7.258 194
648.19 7.238 40
647.63 7.232 33
220.50 2.463 1000
-
| 1H NMR |
300 MHz |
| C7 H7 N O2
|
5.1 mol% in CCl4
|
| p-nitrotoluene
|
|
Parameter ppm Hz
D(A) 7.269
D(B) 8.046
J(A,A') 1.96
J(A,B) 8.43
J(A,B') 0.39
J(A',B) 0.39
J(A',B') 8.43
J(B,B') 2.55
D(C) 2.460
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
|
Hz ppm Int.
2420.76 8.069 26
2418.30 8.061 210
2416.27 8.054 72
2411.51 8.038 75
2409.53 8.032 228
2407.07 8.024 29
2187.48 7.292 29
2185.03 7.283 228
2183.04 7.277 75
2178.29 7.261 72
2176.25 7.254 210
2173.79 7.246 26
738.02 2.460 1000
REACTION WITH TERT-BUTYL-MGCL
ANION RADICAL, ELECTROLYTIC REDUCTION
ANION RADICAL, ADDITION OF K-T-BUTOXIDE