3-碘苯酚(626-02-8)Raman光谱
InChI:InChI=1S/C6H5IO/c7-5-2-1-3-6(8)4-5/h1-4,8H
InChIKey: FXTKWBZFNQHAAO-UHFFFAOYSA-N
Smiles:C1(O)=CC=CC(I)=C1
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Mass
MS-NW-8706
m-iodophenol
C6H5IO (Mass of molecular ion: 220)
Source Temperature: 270 °C
Sample Temperature: 150 °C
Reservoir, 75 eV
18.0 1.1
37.0 2.3
38.0 5.8
39.0 20.3
50.0 2.7
51.0 1.1
53.0 4.2
61.0 2.0
62.0 3.9
63.0 9.9
64.0 6.9
65.0 39.6
66.0 3.1
74.0 1.5
92.0 3.7
93.0 52.3
94.0 3.7
110.0 4.4
127.0 3.2
128.0 1.2
191.0 1.2
220.0 100.0
221.0 6.6
parameter in CDCl3
400 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C6 H5 I O
|
0.044 g : 0.5 ml CDCl3
|
| m-iodophenol
|
 |
Parameter ppm Hz
D(A) 7.266
D(B) 7.210
D(C) 6.948
D(D) 6.793
J(A,B) 1.47
J(A,C) 7.96
J(A,D) 1.00
J(B,C) 0.30
J(B,D) 2.50
J(C,D) 8.17
D(E) 5.01
|
Hz ppm Int.
2185.19 7.284 223
2183.87 7.280 345
2182.71 7.276 258
2177.29 7.258 257
2175.96 7.253 411
2174.80 7.249 310
2164.91 7.216 428
2163.43 7.211 421
2162.51 7.208 493
2161.07 7.204 380
2092.62 6.975 330
2084.57 6.949 692
2076.58 6.922 396
2043.37 6.811 300
2042.34 6.808 312
2040.89 6.803 302
2039.86 6.800 288
2035.21 6.784 216
2034.18 6.781 218
2032.75 6.776 216
2031.70 6.772 201
1502.99 5.010 1000
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| 1H NMR |
399.65 MHz |
| C6 H5 I O
|
0.042 g : 0.5 ml CDCl3
|
| m-iodophenol
|
|
Assign. Shift(ppm)
A 7.272
B 7.213
C 6.955
D 6.802
|
Hz ppm Int.
2911.87 7.287 415
2911.01 7.284 490
2910.40 7.283 519
2909.42 7.280 478
2904.05 7.267 461
2903.20 7.265 543
2902.59 7.263 603
2901.61 7.261 542
2884.89 7.219 677
2883.30 7.215 692
2882.45 7.213 767
2880.86 7.209 617
2787.96 6.977 582
2779.91 6.956 1000
2771.85 6.936 665
2723.63 6.816 457
2722.78 6.813 503
2721.19 6.809 477
2720.34 6.807 466
2715.45 6.795 373
2714.60 6.793 384
2713.01 6.789 380
2712.04 6.787 353