對(duì)氯苯甲酰氯(122-01-0)質(zhì)譜(MS)
InChI:InChI=1S/C7H4Cl2O/c8-6-3-1-5(2-4-6)7(9)10/h1-4H
InChIKey: RKIDDEGICSMIJA-UHFFFAOYSA-N
Smiles:C(Cl)(=O)C1=CC=C(Cl)C=C1
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Mass
MS-NW-3529
p-chlorobenzoyl chloride
C7H4Cl2O (Mass of molecular ion: 174)
Source Temperature: 290 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
36.0 1.3
37.0 2.9
37.5 1.2
38.0 4.1
49.0 1.6
50.0 14.4
51.0 5.0
55.5 1.1
61.0 1.4
69.5 1.7
73.0 2.0
74.0 7.4
75.0 27.0
76.0 7.1
85.0 3.2
87.0 1.0
104.0 1.1
110.0 1.0
111.0 41.0
112.0 3.2
113.0 13.4
139.0 100.0
140.0 7.8
141.0 31.3
142.0 2.6
174.0 5.1
176.0 3.3
parameter in cyclohexane
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C7 H4 Cl2 O
|
in cyclohexane
|
| p-chlorobenzoyl chloride
|
 |
Parameter ppm Hz
D(A) 7.423
D(B) 8.036
J(A,A') 2.3
J(A,B) 8.5
J(A,B') 0.5
J(A',B) 0.5
J(A',B') 8.5
J(B,B') 2.3
MARTIN,J. & DAILEY,B.P. J.CHEM.PHYS. 37, 2594 (1962)
|
Hz ppm Int.
2417.80 8.059 119
2415.37 8.051 901
2413.24 8.044 334
2408.59 8.029 351
2406.44 8.021 999
2404.02 8.013 137
2233.69 7.446 137
2231.27 7.438 1000
2229.11 7.430 351
2224.47 7.415 334
2222.34 7.408 901
2219.90 7.400 119
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| 1H NMR |
89.56 MHz |
| C7 H4 Cl2 O
|
0.04 ml : 0.5 ml CDCl3
|
| p-chlorobenzoyl chloride
|
|
Assign. Shift(ppm)
A 8.030
B 7.476
|
Hz ppm Int.
726.94 8.117 75
724.50 8.090 749
722.44 8.067 251
717.69 8.014 266
715.56 7.990 996
713.25 7.964 153
675.88 7.547 132
673.56 7.521 1000
671.38 7.497 287
669.69 7.478 27
666.69 7.445 237
664.56 7.421 737
662.19 7.394 91