間三氟甲基苯乙酸(351-35-9)核磁圖(1HNMR)
InChI:InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N
Smiles:C1(CC(O)=O)=CC=CC(C(F)(F)F)=C1
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Mass
MS-NW-6780
(alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid
C9H7F3O2 (Mass of molecular ion: 204)
Source Temperature: 200 °C
Sample Temperature: 190 °C
Reservoir, 75 eV
38.0 1.2
39.0 3.6
45.0 3.2
50.0 1.9
51.0 2.4
57.0 1.3
62.0 2.2
63.0 4.9
64.0 1.1
65.0 1.1
69.0 1.7
75.0 1.9
77.0 1.0
83.0 2.1
87.0 1.1
88.0 1.1
89.0 4.4
90.0 1.9
91.0 25.6
92.0 2.1
99.0 1.4
107.0 1.7
108.0 1.2
109.0 14.9
110.0 1.3
113.0 1.3
114.0 1.4
119.0 6.5
127.0 1.9
137.0 1.0
138.0 1.6
139.0 2.8
140.0 4.6
157.0 1.1
158.0 3.5
159.0 100.0
160.0 22.2
161.0 1.7
185.0 8.5
186.0 2.1
204.0 39.6
205.0 4.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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| 1H NMR |
89.56 MHz |
| C9 H7 F3 O2
|
0.041 g : 0.5 ml DMSO-d6
|
| (alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid
|
 |
Assign. Shift(ppm)
A 12.46
B 7.64 to 7.53
C 3.731
|
Hz ppm Int.
1119.73 12.503 33
1119.38 12.499 33
1118.87 12.493 39
1117.76 12.481 55
1116.56 12.468 75
1116.05 12.462 77
1115.63 12.457 78
1115.11 12.451 72
1114.43 12.444 65
1112.38 12.421 34
684.19 7.640 267
683.25 7.629 243
679.06 7.583 828
678.30 7.574 804
675.13 7.539 47
336.84 3.762 38
334.19 3.732 1000
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| 1H NMR |
399.65 MHz |
| C9 H7 F3 O2
|
0.038 g : 0.5 ml DMSO-d6
|
| (alpha,alpha,alpha-trifluoro-m-tolyl)acetic acid
|
|
Assign. Shift(ppm)
A 12.52
B 7.66
C 7.62
D 7.59
E 7.562
F 3.742
|
Hz ppm Int.
5003.38 12.520 68
3059.43 7.656 252
3048.07 7.627 100
3047.52 7.626 98
3040.56 7.609 185
3039.10 7.605 136
3037.08 7.600 90
3035.44 7.596 70
3030.67 7.584 210
3029.39 7.581 258
3026.09 7.572 274
3022.98 7.565 25
3021.88 7.562 25
3018.95 7.554 158
3011.44 7.536 46
1502.51 3.760 23
1495.37 3.742 1000