3-(Trifluoromethyl)benzonitrile(368-77-4) IR1
Product Name3-(Trifluoromethyl)benzonitrile
CAS368-77-4
Molecular FormulaC8H4F3N
Molecular Weight171.12
InChIInChI=1S/C8H4F3N/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4H
InChIKey OGOBINRVCUWLGN-UHFFFAOYSA-N
SmilesC(#N)C1=CC=CC(C(F)(F)F)=C1
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MassMS-IW-9019 m-(trifluoromethyl)benzonitrile C8H4F3N (Mass of molecular ion: 171)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
31.0 1.4 37.0 1.3 38.0 1.5 39.0 1.3 50.0 5.4 51.0 4.9 52.0 1.0 57.0 1.3 62.0 1.0 69.0 4.1 74.0 2.8 75.0 10.3 76.0 5.8 85.5 1.3 94.0 2.8 95.0 1.3 99.0 2.4 100.0 2.5 101.0 1.0 102.0 7.3 120.0 1.3 121.0 34.2 122.0 2.9 125.0 2.0 143.0 1.3 144.0 1.8 145.0 2.6 150.0 1.1 151.0 2.0 152.0 28.6 153.0 2.7 170.0 24.2 171.0 100.0 172.0 9.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C8 H4 F3 N 0.045 g : 0.5 ml CDCl3 m-(trifluoromethyl)benzonitrile 
Assign. Shift(ppm)
A 7.935 B 7.88 C 7.677
Hz ppm Int.3172.24 7.938 1000 3171.51 7.936 911 3170.65 7.934 733 3164.43 7.919 32 3157.84 7.902 514 3157.23 7.900 555 3155.27 7.896 389 3152.83 7.889 626 3151.12 7.885 584 3150.02 7.882 663 3149.41 7.881 682 3147.46 7.876 514 3146.48 7.874 604 3146.00 7.872 632 3144.90 7.870 697 3075.56 7.696 522 3070.92 7.685 78 3067.63 7.676 842 3063.84 7.667 62 3062.74 7.664 58 3059.81 7.657 362
in CDCl3
liquid film
