2'-(Trifluoromethyl)acetophenone(17408-14-9) IR3
Product Name2'-(Trifluoromethyl)acetophenone
CAS17408-14-9
Molecular FormulaC9H7F3O
Molecular Weight188.15
InChIInChI=1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3
InChIKey FYDUUODXZQITBF-UHFFFAOYSA-N
SmilesC(=O)(C1=CC=CC=C1C(F)(F)F)C
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MassMS-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
in DMSO-d6
in CDCl3
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
