2-(Trifluoromethyl)benzoic acid(433-97-6) MS
Product Name2-(Trifluoromethyl)benzoic acid
CAS433-97-6
Molecular FormulaC8H5F3O2
Molecular Weight190.12
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-4-2-1-3-5(6)7(12)13/h1-4H,(H,12,13)
InChIKey FBRJYBGLCHWYOE-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC=C1C(F)(F)F
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MassMS-NW-9599 o-(trifluoromethyl)benzoic acid C8H5F3O2 (Mass of molecular ion: 190)
Source Temperature: 250 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.0 38.0 1.3 39.0 1.8 45.0 2.1 50.0 6.3 51.0 3.6 57.0 1.8 62.0 1.0 63.0 2.3 69.0 3.1 74.0 3.5 75.0 11.1 76.0 3.6 77.0 2.3 94.0 2.3 95.0 14.9 96.0 5.1 99.0 2.1 104.0 1.4 107.0 1.5 114.0 2.5 119.0 1.2 122.0 1.1 123.0 2.7 125.0 8.6 126.0 10.4 127.0 4.2 142.0 2.7 143.0 1.2 144.0 1.4 145.0 60.1 146.0 5.1 150.0 5.2 151.0 8.2 170.0 6.0 173.0 100.0 174.0 8.9 190.0 73.1 191.0 6.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H5 F3 O2 0.041 g : 0.5 ml CDCl3 o-(trifluoromethyl)benzoic acid 
Assign. Shift(ppm)
A 12.17 B 7.99 C 7.81 D 7.77 to 7.54
Hz ppm Int.1090.08 12.172 599 721.45 8.056 142 720.85 8.049 200 720.25 8.043 160 719.57 8.035 110 718.29 8.021 142 717.18 8.008 289 715.55 7.990 299 714.36 7.977 180 712.48 7.956 252 711.79 7.948 333 711.19 7.941 260 709.74 7.925 84 708.46 7.911 103 708.03 7.906 103 707.69 7.902 100 705.38 7.877 137 702.91 7.849 92 701.62 7.835 220 700.09 7.817 262 699.06 7.806 188 698.21 7.797 195 695.64 7.768 473 693.42 7.743 283 692.91 7.737 263 692.31 7.731 329 689.92 7.704 979 689.49 7.699 1000 686.24 7.663 478 683.94 7.637 478 681.71 7.612 119 680.43 7.598 619 676.67 7.556 80
KBr disc
nujol mull
