4'-(Trifluoromethyl)acetophenone(709-63-7) MS
Product Name4'-(Trifluoromethyl)acetophenone
CAS709-63-7
Molecular FormulaC9H7F3O
Molecular Weight188.15
InChIInChI=1S/C9H7F3O/c1-6(13)7-2-4-8(5-3-7)9(10,11)12/h2-5H,1H3
InChIKey HHAISVSEJFEWBZ-UHFFFAOYSA-N
SmilesC(=O)(C1=CC=C(C(F)(F)F)C=C1)C
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MassMS-KW-0554 4'-(trifluoromethyl)acetophenone C9H7F3O (Mass of molecular ion: 188)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.5 39.0 1.0 42.0 1.3 43.0 16.0 50.0 4.4 51.0 2.3 57.0 1.5 62.0 1.0 63.0 2.1 69.0 1.8 74.0 2.2 75.0 6.8 76.0 1.7 77.0 1.0 95.0 8.8 96.0 1.0 99.0 1.2 119.0 1.5 125.0 4.6 126.0 2.8 144.0 1.1 145.0 69.6 146.0 5.7 169.0 4.9 173.0 100.0 174.0 8.9 188.0 14.2 189.0 1.5
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C9H7F3O 0.038 g : 0.5 ml CDCl3 4'-(trifluoromethyl)acetophenone 
Assign. Shift(ppm)
A 8.064 B 7.734 C 2.652
Hz ppm Int.3228.40 8.076 111 3227.67 8.074 125 3219.61 8.054 136 3218.88 8.052 116 3096.20 7.745 132 3095.59 7.744 148 3087.41 7.723 131 3086.80 7.722 108 1059.94 2.652 1000 1056.77 2.644 19
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1H NMR 89.56 MHz C9 H7 F3 O 0.05 g : 0.5 ml CDCl3 4'-(trifluoromethyl)acetophenone Assign. Shift(ppm)
A 8.06 B 7.73 C 2.643
Hz ppm Int.726.94 8.117 76 726.19 8.109 81 718.13 8.019 126 695.69 7.768 129 695.19 7.763 132 686.94 7.671 79 236.88 2.645 1000 235.75 2.633 55 234.06 2.614 26
in CDCl3
KBr disc
nujol mull
4880 A,200 M,liquid
