(E)-m-(trifluoromethyl)cinnamic acid(67801-07-4) MS
Product Name(E)-m-(trifluoromethyl)cinnamic acid
CAS67801-07-4
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)/b5-4+
InChIKey KSBWHDDGWSYETA-SNAWJCMRSA-N
SmilesC(O)(=O)/C=C/C1=CC=CC(C(F)(F)F)=C1
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MassMS-NW-6720 trans-3-(trifluoromethyl)cinnamic acid C10H7F3O2 (Mass of molecular ion: 216)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.8 26.0 1.2 27.0 2.5 28.0 2.0 29.0 1.1 31.0 1.2 37.0 1.4 38.0 2.7 39.0 4.7 42.0 2.0 43.0 1.1 44.0 2.9 45.0 6.4 49.0 1.3 50.0 11.8 51.0 12.5 52.0 2.3 53.0 1.3 54.0 2.1 55.0 1.4 57.0 2.8 60.0 1.2 61.0 1.9 62.0 4.1 63.0 6.6 65.0 1.6 69.0 7.1 70.0 2.6 71.0 3.2 73.0 1.3 74.0 8.5 74.5 1.2 75.0 16.1 75.5 1.3 76.0 8.4 77.0 4.3 81.0 2.1 85.0 1.6 86.0 1.1 87.0 1.5 88.0 1.1 89.0 1.4 90.0 1.8 91.0 11.3 92.0 1.1 94.0 1.6 95.0 6.4 96.0 2.0 98.0 2.3 99.0 4.1 100.0 1.6 101.0 7.7 102.0 16.8 103.0 5.7 107.0 1.4 109.0 2.8 114.0 1.1 118.0 1.5 119.0 10.1 120.0 6.7 121.0 1.8 125.0 5.5 126.0 2.2 127.0 5.0 131.0 1.0 133.0 1.0 139.0 1.1 140.0 4.0 143.0 1.1 144.0 1.0 145.0 10.7 146.0 2.8 147.0 19.6 148.0 2.2 149.0 1.6 150.0 1.3 151.0 59.1 152.0 7.1 159.0 12.0 160.0 1.8 167.0 3.2 168.0 5.6 169.0 9.4 170.0 22.3 171.0 39.2 172.0 5.2 173.0 3.2 175.0 4.3 179.0 1.2 187.0 2.1 188.0 8.4 189.0 1.0 195.0 1.9 196.0 1.3 197.0 17.5 198.0 10.6 199.0 39.3 200.0 4.6 215.0 73.4 216.0 100.0 217.0 11.5 218.0 1.1
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H7 F3 O2 0.036 g : 0.5 ml DMSO-d6 trans-3-(trifluoromethyl)cinnamic acid 
Assign. Shift(ppm)
A 12. B 8.088 C 8.040 D 7.765 E 7.713 F 7.667 G 6.744 J(E,G)=16.1HZ
Hz ppm Int.3232.18 8.088 870 3224.85 8.070 50 3217.29 8.051 478 3209.47 8.031 535 3108.15 7.778 396 3100.34 7.758 589 3090.82 7.734 832 3074.71 7.694 900 3071.29 7.685 475 3063.23 7.665 666 3055.66 7.646 279 2703.13 6.764 1000 2687.01 6.724 913
DMSO-d6
KBr disc
nujol mull
