2-碘代甲苯(615-37-2)红外图谱(IR1)
InChI:InChI=1S/C7H7I/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey: RINOYHWVBUKAQE-UHFFFAOYSA-N
Smiles:C1(I)=CC=CC=C1C
-
Mass
MS-NW-5398
o-iodotoluene
C7H7I (Mass of molecular ion: 218)
Source Temperature: 260 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 1.2
37.0 1.6
38.0 3.6
39.0 14.7
40.0 1.2
41.0 2.7
50.0 5.8
51.0 6.0
52.0 1.7
61.0 2.1
62.0 5.6
63.0 13.3
64.0 4.2
65.0 31.9
66.0 2.0
74.0 1.6
75.0 1.1
86.0 1.3
87.0 1.0
89.0 12.6
90.0 12.3
91.0 96.0
92.0 7.8
127.0 3.5
218.0 100.0
219.0 7.9
400 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
399.65 MHz |
| C7 H7 I
|
0.05 ml : 0.5 ml CDCl3
|
| o-iodotoluene
|
 |
Assign. Shift(ppm)
A 7.775
B 7.20
C 6.826
D 2.396
|
Hz ppm Int.
3111.57 7.786 148
3103.88 7.767 173
2879.88 7.207 156
2878.78 7.204 189
2877.44 7.200 194
2874.27 7.192 371
2873.41 7.190 414
2869.87 7.181 35
2736.21 6.847 53
2735.72 6.846 53
2732.54 6.838 71
2730.83 6.834 46
2729.86 6.831 47
2727.78 6.826 77
2727.17 6.824 76
2724.37 6.817 77
2723.27 6.815 52
2722.29 6.812 45
2719.24 6.805 48
2718.75 6.803 47
957.52 2.396 1000
-
| 1H NMR |
300 MHz |
| C7 H7 I
|
4.9 mol% in CCl4
|
| o-iodotoluene
|
|
Parameter ppm Hz
D(A) 7.147
D(B) 7.142
D(C) 6.777
D(D) 7.730
J(A,B) 7.60
J(A,C) 1.69
J(A,D) 0.44
J(B,C) 7.38
J(B,D) 1.18
J(C,D) 7.92
D(E) 2.41
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
|
Hz ppm Int.
2323.77 7.746 58
2323.03 7.743 93
2322.29 7.741 59
2315.11 7.717 86
2148.99 7.163 12
2146.07 7.154 183
2145.33 7.151 191
2142.01 7.140 122
2141.32 7.138 159
2140.13 7.134 102
2041.43 6.805 47
2037.27 6.791 52
2036.53 6.788 47
2033.51 6.778 49
2032.37 6.775 45
2029.60 6.765 41
2028.36 6.761 42
2024.45 6.748 38
723.01 2.410 1000
GAMMA-RAY IRRAD., ADSORBED ON SILICA-GEL, 77K