碘苯(591-50-4)質(zhì)譜(MS)
InChI:InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H
InChIKey: SNHMUERNLJLMHN-UHFFFAOYSA-N
Smiles:C1(I)=CC=CC=C1
-
Mass
MS-NW-0996
iodobenzene
C6H5I (Mass of molecular ion: 204)
Source Temperature: 250 °C
Sample Temperature: 130 °C
Reservoir, 75 eV
27.0 1.4
37.0 1.5
38.0 1.5
39.0 1.6
49.0 1.4
50.0 13.7
51.0 26.5
52.0 1.2
73.0 1.2
74.0 4.9
75.0 2.7
76.0 3.9
77.0 88.4
78.0 6.1
102.0 2.2
127.0 3.4
204.0 100.0
205.0 6.4
parameter in CDCl3
90 MHz in CDCl3
-
| 1H NMR |
300 MHz |
| C6 H5 I
|
5.0 mol% in CCl4
|
| iodobenzene
|
 |
Parameter ppm Hz
D(A) 7.638
D(B) 7.033
D(C) 7.247
J(A,A') 1.90
J(A,B) 7.92
J(A,B') 0.44
J(A,C) 1.16
J(A',B) 0.44
J(A',B') 7.92
J(A',C) 1.16
J(B,B') 1.74
J(B,C) 7.47
J(B',C) 7.47
HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
|
Hz ppm Int.
2298.33 7.661 98
2296.21 7.654 701
2295.05 7.650 767
2293.41 7.645 269
2289.87 7.633 257
2287.97 7.627 848
2286.77 7.623 768
2183.14 7.277 123
2181.97 7.273 220
2180.81 7.269 124
2176.13 7.254 175
2174.53 7.248 509
2172.99 7.243 181
2168.25 7.227 201
2167.09 7.224 347
2165.92 7.220 187
2119.36 7.065 115
2117.25 7.057 672
2115.73 7.052 272
2109.59 7.032 1000
2103.65 7.012 192
2102.01 7.007 481
2100.01 7.000 96
-
| 1H NMR |
89.56 MHz |
| C6 H5 I
|
10.7 mol% in CDCl3
|
| iodobenzene
|
|
Assign. Shift(ppm)
A 7.05
B 7.667
C 7.30
|
Hz ppm Int.
694.44 7.754 71
693.56 7.745 31
691.75 7.724 669
690.44 7.710 670
689.69 7.701 273
689.13 7.695 282
685.81 7.658 222
684.31 7.641 331
683.63 7.634 1000
682.19 7.618 776
681.38 7.609 231
662.25 7.395 75
660.94 7.380 155
659.56 7.365 97
656.63 7.332 100
653.63 7.299 429
651.13 7.271 159
647.88 7.235 330
646.44 7.218 519
644.94 7.202 244
643.50 7.186 83
641.25 7.161 139
639.38 7.140 565
638.63 7.131 708
637.19 7.115 327
635.13 7.092 30
633.00 7.068 362
632.63 7.064 306
631.13 7.048 667
630.63 7.042 545
629.31 7.027 139
628.56 7.019 92
626.00 6.990 138
624.38 6.972 275
622.75 6.954 171
621.88 6.944 66
REACTION WITH NA AT 77K
GAMMA-IRRAD., ADSORBED ON SILICA-GEL, 77K
PHOTOLYSIS IN MTHF, 77K