3,5-Bis(trifluoromethyl)benzoic acid(725-89-3) IR2
Product Name3,5-Bis(trifluoromethyl)benzoic acid
CAS725-89-3
Molecular FormulaC9H4F6O2
Molecular Weight258.12
InChIInChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKey HVFQJWGYVXKLTE-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
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MassMS-NW-7103 3,5-bis(trifluoromethyl)benzoic acid C9H4F6O2 (Mass of molecular ion: 258)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.4 28.0 2.9 31.0 1.4 38.0 1.0 44.0 1.3 45.0 5.1 50.0 3.1 51.0 1.4 57.0 1.4 62.0 1.2 63.0 1.3 69.0 5.3 73.0 1.0 74.0 4.8 75.0 9.8 81.0 1.1 87.0 1.1 93.0 2.0 94.0 2.1 95.0 1.4 97.0 1.5 99.0 3.1 111.0 1.6 113.0 2.0 114.0 1.1 123.0 1.8 125.0 4.6 143.0 8.2 144.0 8.3 145.0 5.9 161.0 1.1 162.0 2.2 163.0 14.2 164.0 3.6 193.0 4.2 194.0 5.9 195.0 4.3 212.0 1.5 213.0 51.4 214.0 4.9 230.0 1.4 239.0 24.5 240.0 3.5 241.0 100.0 242.0 10.1 258.0 52.2 259.0 5.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C9 H4 F6 O2 0.040 g : 0.5 ml DMSO-d6 3,5-bis(trifluoromethyl)benzoic acid 
Assign. Shift(ppm)
A 14. B 8.443 C 8.376
Hz ppm Int.3374.50 8.444 1000 3374.07 8.443 996 3347.57 8.377 436
in DMSO-d6
in CDCl3
KBr disc
nujol mull
