4-Cyanobenzaldehyde(105-07-7) IR1
Product Name4-Cyanobenzaldehyde
CAS105-07-7
Molecular FormulaC8H5NO
Molecular Weight131.13
InChIInChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
InChIKey WZWIQYMTQZCSKI-UHFFFAOYSA-N
SmilesC(#N)C1=CC=C(C=O)C=C1
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MassMS-NW-8688 p-formylbenzonitrile C8H5NO (Mass of molecular ion: 131)
Source Temperature: 260 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 28.0 1.4 29.0 2.6 37.0 2.2 38.0 2.0 39.0 2.6 49.0 1.7 50.0 12.3 51.0 10.7 51.5 1.2 52.0 3.6 61.0 1.2 62.0 1.4 63.0 1.7 64.0 1.0 73.0 1.3 74.0 4.7 75.0 15.5 76.0 19.2 77.0 2.9 99.0 1.5 101.0 1.0 102.0 58.9 103.0 13.2 130.0 100.0 131.0 69.7 132.0 6.6
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H5 N O 0.043 g : 0.5 ml CDCl3 p-formylbenzonitrile 
Assign. Shift(ppm)
A 10.117 B 8.02 C 7.87
Hz ppm Int.906.52 10.122 658 906.08 10.118 1000 905.71 10.113 525 724.73 8.093 68 723.56 8.080 322 722.75 8.071 274 721.58 8.057 208 717.26 8.009 340 715.43 7.989 960 715.14 7.986 958 714.77 7.981 942 714.11 7.974 370 709.06 7.918 248 708.40 7.910 706 708.03 7.906 999 707.67 7.902 846 707.30 7.898 459 705.91 7.882 227 705.54 7.878 196 702.69 7.847 71 702.03 7.839 75 701.59 7.834 137 701.15 7.829 140 700.42 7.821 195 699.98 7.816 195 699.61 7.812 217 698.44 7.799 60 698.00 7.794 47 694.63 7.757 39 693.90 7.748 41
in CDCl3
CCl4 solution
KBr disc
4880 A,200 M,powder
