4-Acetylbenzonitrile(1443-80-7) IR1
Product Name4-Acetylbenzonitrile
CAS1443-80-7
Molecular FormulaC9H7NO
Molecular Weight145.16
InChIInChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChIKey NLPHXWGWBKZSJC-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(C(C)=O)C=C1
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MassMS-NW-6192 p-acetylbenzonitrile C9H7NO (Mass of molecular ion: 145)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 2.9 27.0 1.4 37.0 1.2 38.0 1.3 39.0 2.0 42.0 1.5 43.0 18.0 49.0 1.0 50.0 6.5 51.0 7.8 52.0 1.7 62.0 1.3 63.0 1.9 64.0 1.1 65.0 1.1 74.0 2.8 75.0 10.2 76.0 7.1 89.0 1.1 102.0 47.6 103.0 5.1 130.0 100.0 131.0 9.6 145.0 17.2 146.0 1.9
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C9 H7 N O 0.041 g : 0.5 ml CDCl3 p-acetylbenzonitrile 
Assign. Shift(ppm)
A 8.042 B 7.788 C 2.650
Hz ppm Int.725.94 8.106 100 725.19 8.098 61 724.00 8.084 41 719.38 8.033 52 717.19 8.008 182 715.94 7.994 44 701.88 7.837 37 700.63 7.824 182 698.44 7.799 56 693.81 7.747 38 692.63 7.734 59 691.88 7.726 102 237.44 2.652 1000
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1H NMR 399.65 MHz C9 H7 N O 0.042 g : 0.5 ml CDCl3 p-acetylbenzonitrile Assign. Shift(ppm)
A 8.060 B 7.791 C 2.659
Hz ppm Int.3227.29 8.076 39 3225.83 8.072 241 3225.22 8.071 159 3223.88 8.067 86 3219.12 8.055 92 3217.65 8.052 180 3217.16 8.050 262 3215.58 8.046 54 3119.51 7.806 52 3118.04 7.802 270 3117.43 7.801 188 3115.97 7.797 94 3111.21 7.785 83 3109.86 7.782 147 3109.25 7.780 247 3107.79 7.777 44 1065.80 2.667 33 1062.99 2.660 1000 1059.81 2.652 31
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
