3,5-Bis(trifluoromethyl)benzonitrile (27126-93-8) IR1
Product Name3,5-Bis(trifluoromethyl)benzonitrile
CAS27126-93-8
Molecular FormulaC9H3F6N
Molecular Weight239.12
InChIInChI=1S/C9H3F6N/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-3H
InChIKey CZKHHAOIHXHOSR-UHFFFAOYSA-N
SmilesC(#N)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
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MassMS-NW-9962 3,5-bis(trifluoromethyl)benzonitrile C9H3F6N (Mass of molecular ion: 239)
Source Temperature: 240 °C Sample Temperature: 160 °C Reservoir, 75 eV
28.0 1.2 31.0 2.7 38.0 1.1 50.0 4.6 51.0 2.0 57.0 1.9 69.0 13.3 74.0 2.8 75.0 11.2 76.0 1.6 87.0 1.4 88.0 1.1 93.0 2.0 94.0 1.0 99.0 5.8 100.0 6.4 101.0 1.5 119.0 1.7 120.0 5.0 123.0 1.0 124.0 1.6 125.0 1.1 139.0 7.1 143.0 4.6 144.0 1.5 150.0 5.9 151.0 3.3 163.0 1.4 168.0 1.2 169.0 4.1 170.0 64.3 171.0 5.9 188.0 4.7 189.0 27.2 190.0 2.5 213.0 2.0 219.0 1.8 220.0 57.5 221.0 5.9 238.0 5.6 239.0 100.0 240.0 10.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H3 F6 N 0.05 ml : 0.5 ml CDCl3 3,5-bis(trifluoromethyl)benzonitrile 
Assign. Shift(ppm)
A 8.173 B 8.151
Hz ppm Int.3266.72 8.174 970 3266.24 8.173 1000 3257.81 8.152 462
in CDCl3
liquid film
