對甲基苯甲酰氯(874-60-2)質(zhì)譜(MS)
InChI:InChI=1S/C8H7ClO/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey: NQUVCRCCRXRJCK-UHFFFAOYSA-N
Smiles:C(Cl)(=O)C1=CC=C(C)C=C1
-
Mass
MS-NW-2941
p-toluoyl chloride
C8H7ClO (Mass of molecular ion: 154)
Source Temperature: 270 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
38.0 1.7
39.0 7.1
41.0 1.9
43.0 1.0
45.0 1.9
46.0 3.8
50.0 3.2
51.0 3.2
59.0 1.0
59.5 1.1
61.0 1.0
62.0 2.3
63.0 6.0
64.0 1.7
65.0 13.8
89.0 4.5
90.0 2.4
91.0 44.0
92.0 3.6
119.0 100.0
120.0 8.8
154.0 4.3
156.0 1.4
parameter in CDCl3
90 MHz in CDCl3
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| 1H NMR |
300 MHz |
| C8 H7 Cl O
|
5.0 mol% in CCl4
|
| p-toluoyl chloride
|
 |
Parameter ppm Hz
D(A) 7.245
D(B) 7.947
J(A,A') 1.98
J(A,B) 8.11
J(A,B') 0.51
J(A',B) 0.51
J(A',B') 8.11
J(B,B') 1.97
D(C) 2.44
YAMAMOTO,0. ET AL. ANAL.CHEM. 44, 1794 (1972)
SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
|
Hz ppm Int.
2390.43 7.968 30
2388.48 7.962 193
2386.52 7.955 72
2381.91 7.940 75
2379.95 7.933 211
2378.00 7.927 33
2179.66 7.266 33
2177.71 7.259 211
2175.76 7.253 75
2171.09 7.237 72
2169.19 7.231 193
2167.19 7.224 30
731.99 2.440 1000
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| 1H NMR |
89.56 MHz |
| C8 H7 Cl O
|
0.05 ml : 0.5 ml CDCl3
|
| p-toluoyl chloride
|
|
Assign. Shift(ppm)
A 7.962
B 7.277
C 2.425
|
Hz ppm Int.
720.06 8.040 32
717.81 8.015 290
716.13 7.997 99
711.50 7.945 97
709.50 7.923 388
707.63 7.902 62
657.75 7.345 39
655.88 7.324 264
655.25 7.317 302
654.63 7.310 183
653.88 7.302 111
653.19 7.294 83
649.06 7.248 84
648.56 7.242 96
647.88 7.235 154
647.25 7.228 243
646.56 7.220 203
644.63 7.198 31
217.31 2.427 1000