氯苯(108-90-7)紅外圖譜(IR1)
InChI:InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChIKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
Smiles:C1(Cl)=CC=CC=C1
-
Mass
MS-NW-5495
chlorobenzene
C6H5Cl (Mass of molecular ion: 112)
Source Temperature: 250 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
27.0 1.2
37.0 2.5
38.0 6.2
39.0 1.7
49.0 1.9
50.0 12.3
51.0 16.0
52.0 1.5
56.0 3.3
57.0 1.0
73.0 2.3
74.0 5.2
75.0 5.3
76.0 4.3
77.0 52.0
78.0 3.5
112.0 100.0
113.0 6.8
114.0 31.8
115.0 2.2
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
89.56 MHz |
| C6 H5 Cl
|
0.04 ml : 0.5 ml CDCl3
|
| chlorobenzene
|
 |
Assign. Shift(ppm)
A 7.43 to 7.14
|
Hz ppm Int.
662.19 7.394 45
659.81 7.368 83
659.19 7.361 119
658.44 7.352 91
657.19 7.338 111
656.13 7.327 139
654.94 7.313 334
653.00 7.292 851
652.50 7.286 568
651.88 7.279 723
651.31 7.273 1000
650.31 7.262 452
649.25 7.250 180
648.25 7.239 366
646.38 7.218 191
645.75 7.211 113
645.31 7.206 87
643.94 7.191 115
643.25 7.183 144
642.31 7.172 61
641.44 7.163 33
-
| 1H NMR |
300 MHz |
| C6 H5 Cl
|
5.0 mol% in CCl4
|
| chlorobenzene
|
|
Parameter ppm Hz
D(A) 7.279
D(B) 7.225
D(C) 7.162
J(A,A') 2.27
J(A,B) 8.05
J(A,B') 0.44
J(A,C) 1.17
J(A',B) 0.44
J(A',B') 8.05
J(A',C) 1.17
J(B,B') 1.70
J(B,C) 7.46
J(B',C) 7.46
HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
|
Hz ppm Int.
2189.82 7.299 299
2188.10 7.294 500
2185.79 7.286 185
2182.09 7.274 503
2181.08 7.270 787
2180.42 7.268 771
2179.78 7.266 970
2177.21 7.257 196
2175.76 7.253 377
2174.35 7.248 517
2172.04 7.240 163
2170.13 7.234 198
2168.36 7.228 653
2167.57 7.225 1000
2165.81 7.219 340
2161.58 7.205 271
2160.07 7.200 474
2159.22 7.197 292
2157.23 7.191 85
2155.70 7.186 288
2154.00 7.180 472
2152.39 7.175 217
2150.01 7.167 159
2147.09 7.157 380
2143.95 7.146 80
2141.64 7.139 75
2140.28 7.134 111
2138.66 7.129 60