3,5-Bis(trifluoromethyl)phenol(349-58-6) MS
Product Name3,5-Bis(trifluoromethyl)phenol
CAS349-58-6
Molecular FormulaC8H4F6O
Molecular Weight230.11
InChIInChI=1S/C8H4F6O/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H
InChIKey ODSXJQYJADZFJX-UHFFFAOYSA-N
SmilesC1(O)=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
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MassMS-NW-9539 3,5-bis(trifluoromethyl)phenol C8H4F6O (Mass of molecular ion: 230)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
18.0 3.2 28.0 1.0 38.0 1.2 39.0 1.2 43.0 1.9 53.0 1.1 57.0 2.0 62.0 2.0 63.0 5.5 69.0 4.8 75.0 3.6 81.0 1.8 83.0 2.9 87.0 1.2 88.0 1.4 101.0 1.2 112.0 1.3 113.0 5.6 114.0 1.9 132.0 12.2 133.0 3.6 141.0 1.2 143.0 2.0 151.0 1.0 161.0 21.9 162.0 2.2 163.0 9.8 180.0 16.3 181.0 6.0 182.0 11.5 183.0 1.4 193.0 1.2 201.0 1.8 209.0 2.7 210.0 1.3 211.0 40.4 212.0 3.6 213.0 4.7 229.0 4.2 230.0 100.0 231.0 8.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F6 O 0.05 ml : 0.5 ml CDCl3 3,5-bis(trifluoromethyl)phenol 
Assign. Shift(ppm)
A 7.449 B 7.270 C 6.49
Hz ppm Int.2977.66 7.451 427 2977.05 7.450 465 2919.92 7.307 27 2917.24 7.300 21 2905.76 7.271 1000 2905.40 7.270 998 2896.24 7.247 24 2895.51 7.246 24 2892.94 7.239 28 2592.53 6.488 181
in CDCl3
liquid film
