鄰甲基苯甲酰氯(933-88-0)紅外圖譜(IR1)
InChI:InChI=1S/C8H7ClO/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChIKey: GPZXFICWCMCQPF-UHFFFAOYSA-N
Smiles:C(Cl)(=O)C1=CC=CC=C1C
-
Mass
MS-NW-2936
o-toluoyl chloride
C8H7ClO (Mass of molecular ion: 154)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
28.0 1.1
36.0 1.1
37.0 1.0
38.0 1.8
39.0 8.2
41.0 1.7
45.0 1.9
45.5 3.9
50.0 2.9
51.0 3.4
52.0 1.0
59.0 2.1
59.5 1.6
61.0 1.2
62.0 2.7
63.0 7.0
64.0 2.0
65.0 14.7
89.0 5.7
90.0 4.1
91.0 50.7
92.0 4.0
118.0 1.1
119.0 100.0
120.0 8.9
154.0 4.5
156.0 1.4
400 MHz in CDCl3
90 MHz in CDCl3
parameter in CDCl3
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| 1H NMR |
399.65 MHz |
| C8 H7 Cl O
|
0.03 ml : 0.5 ml CDCl3
|
| o-toluoyl chloride
|
 |
Assign. Shift(ppm)
A 8.205
B 7.497
C 7.339
D 7.278
E 2.554
|
Hz ppm Int.
3283.94 8.218 144
3282.47 8.214 143
3275.88 8.197 149
3274.54 8.194 146
3005.37 7.521 74
3003.91 7.517 75
2997.80 7.502 162
2996.46 7.498 158
2990.23 7.483 105
2988.89 7.479 104
2941.41 7.360 74
2940.92 7.359 87
2940.19 7.357 89
2939.58 7.356 76
2933.47 7.341 132
2932.86 7.339 144
2932.13 7.337 136
2926.03 7.322 60
2925.42 7.320 71
2924.80 7.319 69
2924.07 7.317 60
2912.60 7.288 144
2911.87 7.287 155
2911.25 7.285 133
2905.03 7.269 117
2904.30 7.268 129
2903.69 7.266 110
1021.00 2.555 1000
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| 1H NMR |
89.56 MHz |
| C8 H7 Cl O
|
0.05 ml : 0.5 ml CDCl3
|
| o-toluoyl chloride
|
|
Assign. Shift(ppm)
A 8.19
B 7.50
C 7.34
D 7.28
E 2.549
CONFIRMED BY LAOCN PROGRAM.
|
Hz ppm Int.
738.75 8.249 64
737.44 8.235 89
737.06 8.230 89
731.56 8.169 80
731.00 8.163 84
729.25 8.143 124
678.81 7.580 34
673.06 7.516 91
672.06 7.505 49
670.94 7.492 44
669.19 7.472 45
666.06 7.438 185
664.19 7.417 194
662.06 7.393 125
661.69 7.389 117
656.81 7.334 54
655.19 7.316 207
654.63 7.310 247
649.13 7.248 56
648.44 7.241 78
647.69 7.232 69
646.88 7.223 66
646.31 7.217 60
645.69 7.210 61
645.13 7.204 44
228.38 2.551 1000
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| 1H NMR |
300 MHz |
| C8 H7 Cl O
|
5.1 mol% in CCl4
|
| o-toluoyl chloride
|
|
Parameter ppm Hz
D(A) 7.233
D(B) 7.437
D(C) 7.298
D(D) 8.172
J(A,B) 7.69
J(A,C) 1.31
J(A,D) 0.42
J(B,C) 7.43
J(B,D) 1.38
J(C,D) 8.07
D(E) 2.560
YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
|
Hz ppm Int.
2456.25 8.188 65
2455.04 8.183 69
2448.25 8.161 69
2447.05 8.157 73
2239.89 7.466 33
2238.54 7.462 33
2232.42 7.441 83
2230.96 7.437 83
2224.90 7.416 61
2223.49 7.412 59
2197.47 7.325 50
2196.11 7.320 60
2189.48 7.298 62
2188.12 7.294 69
2182.01 7.273 36
2180.65 7.269 38
2174.06 7.247 86
2172.92 7.243 72
2166.49 7.222 65
2165.29 7.218 60
768.02 2.560 1000