4-(Trifluoromethyl)cinnamic acid(16642-92-5) MS
Product Name4-(Trifluoromethyl)cinnamic acid
CAS16642-92-5
Molecular FormulaC10H7F3O2
Molecular Weight216.16
InChIInChI=1S/C10H7F3O2/c11-10(12,13)8-4-1-7(2-5-8)3-6-9(14)15/h1-6H,(H,14,15)/b6-3+
InChIKey ANRMAUMHJREENI-ZZXKWVIFSA-N
SmilesC(O)(=O)/C=C/C1=CC=C(C(F)(F)F)C=C1
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MassMS-IW-0202 trans-4-(trifluoromethyl)cinnamic acid C10H7F3O2 (Mass of molecular ion: 216)
Source Temperature: 170 °C Sample Temperature: 140 °C Direct, 75 eV
18.0 2.1 28.0 1.3 39.0 1.3 42.0 1.0 45.0 1.6 50.0 3.8 51.0 5.0 54.0 1.1 55.0 1.1 57.0 1.1 60.0 1.2 60.5 1.1 62.0 1.2 63.0 2.3 69.0 4.2 70.0 1.2 71.0 1.5 74.0 2.8 74.5 2.5 75.0 6.8 76.0 4.0 77.0 1.7 90.0 1.1 91.0 6.6 95.0 3.7 98.0 1.0 99.0 1.8 101.0 3.5 102.0 8.5 103.0 4.5 109.0 1.6 119.0 7.3 120.0 3.5 125.0 2.2 127.0 2.2 145.0 6.0 146.0 1.3 147.0 27.0 148.0 2.8 151.0 30.9 152.0 3.7 159.0 7.7 160.0 1.0 169.0 4.8 170.0 12.1 171.0 33.8 172.0 3.7 173.0 2.0 175.0 2.0 187.0 1.5 188.0 3.3 197.0 8.6 198.0 7.6 199.0 25.1 200.0 2.8 215.0 81.8 216.0 100.0 217.0 10.9 218.0 1.0
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H7 F3 O2 0.040 g : 0.5 ml DMSO-d6 trans-4-(trifluoromethyl)cinnamic acid 
Assign. Shift(ppm)
A 12.7 B 7.935 C 7.773 D 7.694 E 6.713 J(D,E)=16.1HZ
Hz ppm Int.5059.79 12.661 80 3190.03 7.983 31 3189.66 7.982 32 3189.30 7.981 31 3188.93 7.980 30 3185.45 7.971 31 3184.72 7.969 34 3184.35 7.968 36 3175.56 7.946 723 3167.50 7.926 926 3159.44 7.906 35 3159.07 7.905 32 3157.97 7.902 30 3157.61 7.901 30 3157.24 7.901 30 3156.69 7.899 30 3156.14 7.898 32 3155.23 7.895 34 3154.68 7.894 35 3125.37 7.821 32 3124.45 7.818 37 3118.04 7.802 42 3110.53 7.784 1000 3102.11 7.763 803 3094.23 7.743 38 3093.87 7.742 37 3093.50 7.741 36 3093.13 7.740 38 3092.58 7.739 37 3091.67 7.736 39 3090.75 7.734 43 3090.39 7.733 44 3089.65 7.731 46 3089.29 7.730 45 3088.19 7.728 41 3087.45 7.726 39 3083.06 7.715 639 3066.94 7.675 683 2690.90 6.734 836 2674.78 6.693 766
KBr disc
nujol mull
4880 A,200 M,powder
