三氯化芐(98-07-7)核磁圖(13CNMR)
InChI:InChI=1S/C7H5Cl3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChIKey: XEMRAKSQROQPBR-UHFFFAOYSA-N
Smiles:C1(C(Cl)(Cl)Cl)=CC=CC=C1
-
Mass
MS-NW-8355
benzylidyne trichloride
C7H5Cl3 (Mass of molecular ion: 194)
Source Temperature: 250 °C
Sample Temperature: 140 °C
Reservoir, 75 eV
36.0 3.3
37.0 1.5
38.0 2.2
39.0 5.0
43.0 2.0
44.0 3.1
49.0 1.1
50.0 3.9
51.0 3.2
61.0 3.9
61.5 3.3
62.0 7.5
62.5 1.1
63.0 10.0
72.0 1.1
73.0 3.6
74.0 1.2
75.0 1.6
79.5 3.6
80.5 2.3
85.0 1.5
86.0 1.8
87.0 2.0
89.0 18.2
90.0 1.4
97.0 2.3
99.0 2.8
123.0 8.6
124.0 7.0
125.0 4.0
126.0 2.3
133.0 2.1
135.0 1.4
159.0 100.0
160.0 7.9
161.0 64.2
162.0 5.0
163.0 10.3
194.0 2.2
196.0 2.1
90 MHz in CDCl3
parameter in CDCl3
-
| 1H NMR |
89.56 MHz |
| C7 H5 Cl3
|
0.05 ml : 0.5 ml CDCl3
|
| benzylidyne trichloride
|
 |
Assign. Shift(ppm)
A 7.901
B 7.37
|
Hz ppm Int.
713.19 7.964 405
712.13 7.952 251
710.94 7.939 238
709.50 7.923 479
707.88 7.904 330
705.75 7.881 449
704.75 7.870 332
703.38 7.854 592
701.13 7.829 120
667.69 7.456 125
667.25 7.451 129
666.06 7.438 283
664.94 7.425 258
663.31 7.407 756
662.69 7.400 609
661.13 7.382 443
659.56 7.365 747
658.00 7.348 444
656.63 7.332 1000
655.69 7.322 262
655.31 7.317 254
652.63 7.288 97
-
| 1H NMR |
300 MHz |
| C7 H5 Cl3
|
5.0 mol% in CCl4
|
| benzylidyne trichloride
|
|
Parameter ppm Hz
D(A) 7.893
D(B) 7.373
D(C) 7.348
J(A,A') 2.39
J(A,B) 8.13
J(A,B') 0.53
J(A,C) 1.14
J(A',B) 0.53
J(A',B') 8.13
J(A',C) 1.14
J(B,B') 1.44
J(B,C) 7.45
J(B',C) 7.45
HAYAMIZU,K. ET AL. J.MOL.SPECTROSC. 25, 422 (1968)
|
Hz ppm Int.
2379.26 7.931 18
2374.52 7.915 96
2372.86 7.910 600
2370.48 7.902 427
2369.47 7.898 249
2368.62 7.895 254
2367.69 7.892 227
2366.60 7.889 268
2364.64 7.882 573
2363.13 7.877 593
2359.58 7.865 60
2357.91 7.860 18
2356.63 7.855 18
2356.08 7.854 18
2225.85 7.419 11
2222.66 7.409 110
2220.89 7.403 64
2218.72 7.396 167
2216.90 7.390 127
2214.10 7.380 513
2213.50 7.378 623
2211.85 7.373 345
2210.11 7.367 354
2208.44 7.361 626
2207.47 7.358 894
2206.17 7.354 1000
2202.73 7.342 213
2200.99 7.337 125
2196.35 7.321 35
2194.68 7.316 33
2193.23 7.311 13