3-(Trifluoromethyl)cinnamic acid(779-89-5) MS
Product Name3-(Trifluoromethyl)cinnamic acid
CAS779-89-5
Molecular FormulaC10H7F3O2
Molecular Weight216.16
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)
InChIKey KSBWHDDGWSYETA-UHFFFAOYSA-N
SmilesC(O)(=O)C=CC1=CC=CC(C(F)(F)F)=C1
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MassMS-IW-7215 3-(trifluoromethyl)cinnamic acid C10H7F3O2 (Mass of molecular ion: 216)
Source Temperature: 150 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 1.6 39.0 1.3 45.0 1.6 50.0 3.5 51.0 4.3 57.0 1.0 62.0 1.1 63.0 2.1 69.0 2.6 70.0 1.5 71.0 1.6 74.0 2.6 74.5 1.1 75.0 6.4 76.0 4.0 77.0 1.4 85.0 1.1 90.0 1.4 91.0 4.3 95.0 3.1 99.0 2.1 99.5 1.0 101.0 3.4 102.0 7.5 103.0 2.4 109.0 1.3 119.0 5.1 120.0 3.1 125.0 2.2 127.0 2.1 140.0 2.0 145.0 5.6 146.0 1.5 147.0 11.7 148.0 1.2 151.0 30.6 152.0 3.4 159.0 6.7 167.0 1.8 168.0 3.8 169.0 5.5 170.0 12.9 171.0 29.5 172.0 3.2 173.0 2.1 175.0 3.1 187.0 1.4 188.0 4.5 195.0 1.6 197.0 9.0 198.0 8.5 199.0 32.4 200.0 3.5 215.0 71.6 216.0 100.0 217.0 11.1 218.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H7 F3 O2 0.042 g : 0.5 ml DMSO-d6 3-(trifluoromethyl)cinnamic acid 
Assign. Shift(ppm)
A 12.6 B 8.086 C 8.040 D 7.764 E 7.717 G 7.668 J 6.740
Hz ppm Int.5033.78 12.596 30 3231.79 8.087 659 3223.91 8.067 22 3217.14 8.050 370 3209.44 8.031 403 3107.79 7.777 309 3099.91 7.757 450 3092.58 7.739 697 3076.65 7.699 758 3071.34 7.686 343 3063.64 7.666 510 3059.25 7.655 43 3055.77 7.647 212 2701.71 6.761 1000 2685.59 6.720 938
in DMSO-d6
KBr disc
nujol mull
