4-Cyanopyridine(100-48-1) 13C NMR
Product Name4-Cyanopyridine
CAS100-48-1
Molecular FormulaC6H4N2
Molecular Weight104.11
InChIInChI=1S/C6H4N2/c7-5-6-1-3-8-4-2-6/h1-4H
InChIKey GPHQHTOMRSGBNZ-UHFFFAOYSA-N
SmilesC1=NC=CC(C#N)=C1
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MassMS-NW-1377 isonicotinonitrile C6H4N2 (Mass of molecular ion: 104)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 10.1 27.0 1.2 28.0 2.9 37.0 3.4 38.0 2.9 39.0 1.2 49.0 3.3 50.0 21.3 51.0 11.9 52.0 5.9 53.0 5.3 62.0 1.0 63.0 1.2 64.0 13.8 75.0 6.1 76.0 15.3 77.0 54.5 78.0 5.7 103.0 4.5 104.0 100.0 105.0 7.3
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 N2 30 % in DMSO isonicotinonitrile 
Parameter ppm Hz
D(A) 9.05 D(B) 8.00 J(A,A') 0.4 J(A,B) 5.1 J(A,B') 0.9 J(A',B) 0.9 J(A',B') 5.1 J(B,B') 1.5 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)
Hz ppm Int.2718.00 9.060 960 2716.55 9.055 578 2713.50 9.045 582 2712.04 9.040 1000 2402.96 8.010 1000 2401.51 8.005 582 2398.47 7.995 575 2397.00 7.990 960
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1H NMR 89.56 MHz C6 H4 N2 0.042 g : 0.5 ml CDCl3 isonicotinonitrile Assign. Shift(ppm)
A 8.828 B 7.554
Hz ppm Int.793.75 8.863 629 792.06 8.844 306 789.38 8.814 335 787.75 8.796 674 679.50 7.588 1000 677.88 7.570 530 676.69 7.556 48 676.25 7.551 44 675.19 7.539 412 673.50 7.521 985
in CDCl3
CCl4 solution
KBr disc
nujol mull
