邻三氟甲基苯乙酮(17408-14-9)Raman光谱
InChI:InChI=1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3
InChIKey: FYDUUODXZQITBF-UHFFFAOYSA-N
Smiles:C(=O)(C1=CC=CC=C1C(F)(F)F)C
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Mass
MS-NW-9222
trans-2-(trifluoromethyl)cinnamic acid
C10H7F3O2 (Mass of molecular ion: 216)
Source Temperature: 160 °C
Sample Temperature: 120 °C
Direct, 75 eV
18.0 1.8
39.0 1.8
45.0 1.8
50.0 4.2
51.0 5.2
57.0 1.2
62.0 1.5
63.0 2.9
69.0 1.9
70.0 1.1
71.0 1.2
74.0 3.5
75.0 8.2
75.5 3.2
76.0 3.2
77.0 2.1
81.0 1.0
91.0 6.7
95.0 2.0
98.0 1.0
99.0 2.6
101.0 5.8
102.0 3.3
103.0 12.6
104.0 1.4
119.0 2.0
120.0 3.0
125.0 2.8
127.0 1.5
131.0 1.2
133.0 5.0
140.0 2.9
145.0 1.7
147.0 100.0
148.0 12.3
149.0 3.6
150.0 1.2
151.0 56.3
152.0 6.3
155.0 1.9
159.0 1.2
167.0 1.4
168.0 4.1
169.0 6.1
170.0 4.2
171.0 5.0
199.0 6.1
215.0 4.4
216.0 26.1
217.0 2.9
400 MHz in CDCl3
400 MHz in DMSO-d6
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1H NMR |
399.65 MHz |
C9 H7 F3 O
|
0.05 ml : 0.5 ml CDCl3
|
2'-(trifluoromethyl)acetophenone
|
|
Assign. Shift(ppm)
A 7.695
B 7.601
C 7.550
D 7.478
E 2.569
|
Hz ppm Int.
3080.08 7.707 126
3079.47 7.706 132
3071.90 7.687 162
3046.88 7.624 55
3046.14 7.623 56
3039.43 7.606 142
3038.70 7.604 138
3031.98 7.587 126
3023.32 7.565 113
3022.58 7.564 119
3015.63 7.546 129
3015.01 7.545 133
3008.79 7.529 45
3007.93 7.527 53
3007.45 7.526 51
2991.58 7.486 162
2984.62 7.469 116
2984.01 7.467 125
1026.86 2.570 1000
1026.49 2.569 1000
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1H NMR |
399.65 MHz |
C10 H7 F3 O2
|
0.047 g : 0.5 ml DMSO-d6
|
trans-2-(trifluoromethyl)cinnamic acid
|
|
Assign. Shift(ppm)
A 12.8
B 8.054
C 7.875
D 7.814
E 7.752
F 7.648
G 6.664
|
Hz ppm Int.
5118.65 12.808 110
3223.14 8.065 608
3215.33 8.046 687
3156.74 7.899 395
3154.54 7.894 416
3148.19 7.878 45
3141.11 7.860 432
3138.92 7.855 442
3133.06 7.840 70
3127.44 7.826 623
3119.63 7.806 764
3112.30 7.788 40
3110.60 7.784 47
3105.96 7.772 309
3102.29 7.763 76
3098.39 7.753 634
3091.06 7.735 372
3062.99 7.665 446
3055.18 7.645 630
3047.61 7.626 260
2670.90 6.684 1000
2665.28 6.670 31
2663.09 6.664 31
2662.35 6.662 32
2655.27 6.644 924