2,4,5-Trifluorobenzoic acid(446-17-3) MS
Product Name2,4,5-Trifluorobenzoic acid
CAS446-17-3
Molecular FormulaC7H3F3O2
Molecular Weight176.09
InChIInChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey AKAMNXFLKYKFOJ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(F)=C(F)C=C1F
-
MassMS-IW-8159 2,4,5-trifluorobenzoic acid C7H3F3O2 (Mass of molecular ion: 176)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 3.0 37.0 1.0 45.0 2.9 50.0 1.2 56.0 1.4 57.0 1.3 61.0 3.5 62.0 4.2 63.0 2.8 68.0 1.8 74.0 1.9 75.0 3.3 79.0 1.1 79.5 2.6 80.0 3.4 81.0 25.5 82.0 1.8 92.0 1.3 99.0 2.6 100.0 2.1 101.0 1.8 111.0 1.1 112.0 5.7 128.0 1.6 130.0 2.6 131.0 45.8 132.0 6.8 148.0 1.2 156.0 1.4 157.0 1.5 159.0 100.0 160.0 7.8 176.0 71.6 177.0 5.6
400 MHz in CDCl3
-
1H NMR 399.65 MHz C7 H3 F3 O2 0.042 g : 0.5 ml CDCl3 2,4,5-trifluorobenzoic acid 
Assign. Shift(ppm)
A 11.9 B 7.886 C 7.061
Hz ppm Int.4770.75 11.938 99 3163.83 7.917 491 3163.47 7.916 471 3157.24 7.901 537 3155.04 7.895 567 3154.68 7.894 556 3153.76 7.892 590 3148.45 7.879 575 3147.17 7.875 614 3144.97 7.870 524 3140.76 7.859 54 3138.37 7.853 508 2837.43 7.100 31 2834.68 7.093 492 2834.32 7.093 488 2831.02 7.084 59 2828.46 7.078 543 2828.09 7.077 518 2824.79 7.069 989 2824.43 7.068 957 2821.13 7.060 107 2818.57 7.053 1000 2814.72 7.043 519 2811.24 7.035 61 2808.86 7.029 494
in CDCl3
KBr disc
nujol mull
