3-Cyanopyridine(100-54-9) Raman
Product Name3-Cyanopyridine
CAS100-54-9
Molecular FormulaC6H4N2
Molecular Weight104.11
InChIInChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
InChIKey GZPHSAQLYPIAIN-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C#N
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MassMS-NW-8720 nicotinonitrile C6H4N2 (Mass of molecular ion: 104)
Source Temperature: 260 °C Sample Temperature: 140 °C Reservoir, 75 eV
26.0 6.6 28.0 2.7 37.0 2.6 38.0 3.1 39.0 1.7 49.0 3.4 50.0 21.6 51.0 12.6 52.0 5.4 53.0 4.3 64.0 3.7 74.0 1.0 75.0 8.0 76.0 17.1 77.0 55.8 78.0 5.1 103.0 3.3 104.0 100.0 105.0 7.6
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 N2 30 % in DMSO nicotinonitrile 
Parameter ppm Hz
D(A) 9.22 D(B) 8.47 D(C) 7.81 D(D) 9.03 J(A,B) 2.1 J(A,C) 1.0 J(A,D) 0.3 J(B,C) 8.1 J(B,D) 1.6 J(C,D) 5.0 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962) J(A,D) LESS THAN 0.3HZ.
Hz ppm Int.2767.43 9.225 896 2766.57 9.222 992 2765.45 9.218 1000 2764.57 9.215 914 2712.31 9.041 736 2710.75 9.036 759 2707.31 9.024 766 2705.75 9.019 772 2546.96 8.490 420 2545.14 8.484 619 2543.30 8.478 414 2538.86 8.463 462 2537.04 8.457 671 2535.21 8.451 441 2349.91 7.833 478 2349.00 7.830 480 2344.91 7.816 483 2343.99 7.813 492 2341.82 7.806 470 2340.90 7.803 458 2336.81 7.789 434 2335.91 7.786 430
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1H NMR 89.56 MHz C6 H4 N2 0.051 g : 0.5 ml CDCl3 nicotinonitrile Assign. Shift(ppm)
A 8.912 B 8.848 C 8.004 D 7.482
Hz ppm Int.799.75 8.930 750 798.94 8.921 816 797.63 8.907 897 796.81 8.897 893 795.63 8.884 769 793.88 8.865 732 790.69 8.829 677 788.94 8.810 724 723.31 8.077 585 721.56 8.057 753 721.19 8.053 639 719.44 8.034 550 715.38 7.988 790 713.56 7.968 1000 713.19 7.964 890 711.44 7.944 744 676.31 7.552 798 675.38 7.542 792 671.38 7.497 737 670.44 7.486 719 668.38 7.463 596 667.44 7.453 574 663.44 7.408 543 662.50 7.398 529
in CDCl3
KBr disc
liquid film
nujol mull
