2-氯苯甲酸(118-91-2)紅外圖譜(IR1)
InChI:InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChIKey: IKCLCGXPQILATA-UHFFFAOYSA-N
Smiles:C(O)(=O)C1=CC=CC=C1Cl
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Mass
MS-NW-1839
o-chlorobenzoic acid
C7H5ClO2 (Mass of molecular ion: 156)
Source Temperature: 260 °C
Sample Temperature: 180 °C
Reservoir, 75 eV
18.0 2.2
27.0 1.3
28.0 1.1
37.0 4.0
37.5 2.7
38.0 6.5
39.0 4.8
45.0 3.5
49.0 2.7
50.0 19.7
51.0 10.6
53.0 1.2
55.5 2.2
61.0 1.6
63.0 2.3
64.0 3.1
65.0 4.2
69.5 2.7
73.0 3.1
74.0 10.3
75.0 25.9
76.0 15.4
77.0 9.4
84.0 1.8
85.0 3.4
87.0 1.2
92.0 1.2
110.0 1.3
111.0 36.6
112.0 4.0
113.0 11.9
114.0 1.3
121.0 1.2
128.0 2.9
139.0 100.0
140.0 7.8
141.0 31.9
142.0 2.5
156.0 70.8
157.0 5.6
158.0 23.0
159.0 1.8
400 MHz in DMSO-d6
90 MHz in DMSO-d6
in CDCl3
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| 1H NMR |
399.65 MHz |
| C7 H5 Cl O2
|
0.032 g : 0.5 ml DMSO-d6
|
| o-chlorobenzoic acid
|
 |
Assign. Shift(ppm)
A 13.43
B 7.808
C 7.56
D 7.55
E 7.447
|
Hz ppm Int.
5365.68 13.426 69
3125.74 7.822 279
3124.64 7.819 476
3123.54 7.816 326
3120.79 7.809 31
3120.24 7.808 33
3118.04 7.802 330
3117.31 7.801 383
3116.39 7.798 379
3115.85 7.797 371
3028.47 7.578 45
3026.64 7.574 104
3025.91 7.572 127
3021.51 7.561 1000
3020.42 7.558 985
3018.58 7.554 655
3018.03 7.552 612
3015.65 7.546 617
3014.19 7.543 515
3010.89 7.534 30
3007.59 7.526 134
3006.13 7.522 127
2988.36 7.478 55
2983.23 7.465 348
2981.22 7.460 68
2980.30 7.458 317
2977.37 7.450 254
2975.54 7.446 337
2974.62 7.444 271
2972.98 7.439 302
2970.78 7.434 34
2969.31 7.430 229
2966.93 7.424 218
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| 1H NMR |
89.56 MHz |
| C7 H5 Cl O2
|
0.043 g : 0.5 ml DMSO-d6
|
| o-chlorobenzoic acid
|
|
Assign. Shift(ppm)
A 13.
B 7.80
C 7.67 to 7.10
|
Hz ppm Int.
704.88 7.871 146
703.32 7.854 245
700.98 7.827 167
697.75 7.791 276
696.19 7.774 249
694.92 7.760 260
692.19 7.729 95
691.11 7.717 75
689.06 7.694 63
687.79 7.680 58
687.11 7.673 58
686.52 7.666 56
685.25 7.652 61
684.67 7.645 63
683.69 7.634 71
680.86 7.603 159
679.69 7.590 232
678.32 7.574 456
675.20 7.540 1000
672.75 7.512 736
669.63 7.477 241
668.16 7.461 258
667.38 7.452 238
665.72 7.434 324
662.60 7.399 140
661.72 7.389 180
660.94 7.380 161
656.84 7.335 84
654.39 7.307 38
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1HNMR (400 MHz, CDCl3): δ 8.09(d, J = 7.44 Hz,
1H), 7.50 (m, 1H), 7.40(m, 1H), 7.31(m, 1H)
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13CNMR (100MHz, CDCl3) δ
171.09, 134.83, 133.65, 132.54, 131.56, 128.46, 126.75.
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