4-Amino-2-(trifluoromethyl)benzonitrile(654-70-6) 13C NMR
Product Name4-Amino-2-(trifluoromethyl)benzonitrile
CAS654-70-6
Molecular FormulaC8H5F3N2
Molecular Weight186.13
InChIInChI=1S/C8H5F3N2/c9-8(10,11)7-3-6(13)2-1-5(7)4-12/h1-3H,13H2
InChIKey PMDYLCUKSLBUHO-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(N)C=C1C(F)(F)F
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MassMS-IW-5459 4-amino-2-(trifluoromethyl)benzonitrile C8H5F3N2 (Mass of molecular ion: 186)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 1.8 39.0 1.4 41.0 1.4 52.0 1.6 62.0 1.6 63.0 5.0 64.0 2.2 65.0 1.0 69.0 1.5 75.0 1.6 88.0 2.5 89.0 1.5 90.0 4.4 91.0 1.5 93.0 2.9 108.0 1.2 109.0 1.7 113.0 1.2 116.0 2.2 117.0 1.4 120.0 1.1 132.0 1.0 136.0 9.5 138.0 2.5 139.0 22.2 140.0 3.7 147.0 1.6 158.0 1.3 159.0 1.4 160.0 1.0 165.0 4.7 166.0 2.8 167.0 14.5 168.0 1.4 170.0 1.0 185.0 4.1 186.0 100.0 187.0 9.5
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H5 F3 N2 0.035 g : 0.5 ml DMSO-d6 4-amino-2-(trifluoromethyl)benzonitrile 
Assign. Shift(ppm)
A 7.662 B 7.043 C 6.851 D 6.72 J(A,C)=8.5HZ J(B,C)=2.0HZ
Hz ppm Int.3066.77 7.674 635 3058.23 7.653 668 2816.04 7.047 814 2813.96 7.042 882 2743.41 6.865 441 2741.46 6.860 437 2734.86 6.844 419 2732.79 6.838 420 2686.52 6.723 1000 2670.04 6.681 22
in DMSO-d6
KBr disc
nujol mull
