4-Fluoro-2-trifluoromethylbenzonitrile(194853-86-6) IR1
Product Name4-Fluoro-2-trifluoromethylbenzonitrile
CAS194853-86-6
Molecular FormulaC8H3F4N
Molecular Weight189.11
InChIInChI=1S/C8H3F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H
InChIKey LCCPQUYXMFXCAC-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(F)C=C1C(F)(F)F
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MassMS-IW-3616 4-fluoro-2-(trifluoromethyl)benzonitrile C8H3F4N (Mass of molecular ion: 189)
Source Temperature: 230 °C Sample Temperature: 160 °C Reservoir, 75 eV
31.0 2.7 37.0 1.1 50.0 2.9 51.0 1.2 57.0 1.6 61.0 1.3 62.0 1.5 63.0 1.3 68.0 2.3 69.0 10.1 74.0 2.1 75.0 6.7 76.0 1.5 85.0 1.9 87.0 1.0 88.0 2.5 93.0 4.9 94.0 2.5 94.5 1.3 99.0 3.2 100.0 7.2 112.0 2.4 113.0 1.2 119.0 1.9 120.0 6.0 139.0 38.4 140.0 3.1 143.0 2.9 144.0 8.3 150.0 1.5 162.0 1.9 163.0 3.2 169.0 2.2 170.0 41.2 171.0 3.8 188.0 11.4 189.0 100.0 190.0 9.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H3 F4 N 0.045 g : 0.5 ml CDCl3 4-fluoro-2-(trifluoromethyl)benzonitrile 
Assign. Shift(ppm)
A 7.902 B 7.535 C 7.423
Hz ppm Int.3165.16 7.920 685 3164.79 7.919 693 3159.79 7.907 724 3156.25 7.898 772 3151.49 7.886 745 3151.12 7.885 752 3016.97 7.550 924 3014.40 7.543 1000 3008.67 7.529 929 3006.10 7.522 999 2976.07 7.447 535 2975.59 7.446 544 2973.51 7.441 483 2973.02 7.440 477 2968.63 7.429 621 2968.02 7.427 763 2967.53 7.426 769 2966.92 7.424 674 2966.06 7.422 643 2965.45 7.421 700 2964.97 7.419 660 2959.96 7.407 496 2959.47 7.406 501 2957.40 7.400 440 2956.91 7.399 428
in CDCl3
KBr disc
nujol mull
