3-(Trifluoromethyl)benzoic acid(454-92-2) IR2
Product Name3-(Trifluoromethyl)benzoic acid
CAS454-92-2
Molecular FormulaC8H5F3O2
Molecular Weight190.12
InChIInChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
InChIKey FQXQBFUUVCDIRK-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(C(F)(F)F)=C1
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MassMS-NW-7238 m-(trifluoromethyl)benzoic acid C8H5F3O2 (Mass of molecular ion: 190)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
28.0 2.4 31.0 1.3 37.0 1.7 38.0 2.1 39.0 2.4 45.0 3.8 49.0 1.0 50.0 10.1 51.0 5.0 53.0 1.0 57.0 2.5 62.0 1.7 63.0 3.2 65.0 1.0 69.0 4.5 73.0 1.4 74.0 5.7 75.0 11.8 76.0 4.0 77.0 3.4 81.0 1.1 93.0 1.0 94.0 1.7 95.0 12.4 96.0 4.5 99.0 2.6 113.0 1.2 114.0 1.0 119.0 1.5 125.0 7.7 126.0 4.3 127.0 3.8 143.0 2.0 144.0 2.7 145.0 70.2 146.0 6.1 162.0 2.1 171.0 13.0 172.0 2.1 173.0 100.0 174.0 8.9 190.0 62.2 191.0 5.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H5 F3 O2 0.042 g : 0.5 ml CDCl3 m-(trifluoromethyl)benzoic acid 
Assign. Shift(ppm)
A 12.40 B 8.38 C 8.34 D 7.870 E 7.638
Hz ppm Int.1110.33 12.398 679 758.62 8.471 43 751.53 8.392 940 750.67 8.382 944 749.82 8.373 1000 740.42 8.268 631 732.90 8.184 53 731.96 8.173 51 731.10 8.164 45 730.76 8.160 45 730.08 8.152 46 729.39 8.145 42 728.54 8.135 41 714.70 7.981 43 710.08 7.929 325 702.31 7.842 645 695.90 7.771 73 694.53 7.755 80 693.85 7.748 86 690.26 7.708 562 686.24 7.663 106 682.65 7.623 640 677.44 7.565 86 674.88 7.536 251 670.86 7.491 44
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
