Acrylonitrile(107-13-1) IR2
Product NameAcrylonitrile
CAS107-13-1
Molecular FormulaC3H3N
Molecular Weight53.06
InChIInChI=1S/C3H3N/c1-2-3-4/h2H,1H2
InChIKey NLHHRLWOUZZQLW-UHFFFAOYSA-N
SmilesC(#N)C=C
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MassMS-NW-2179 acrylonitrile C3H3N (Mass of molecular ion: 53)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
12.0 1.3 18.0 1.1 24.0 1.7 25.0 5.4 26.0 83.6 27.0 13.2 28.0 2.8 36.0 1.4 37.0 3.0 38.0 4.2 39.0 1.5 50.0 5.8 51.0 28.2 52.0 72.1 53.0 100.0 54.0 3.6
parameter neat
90 MHz in CDCl3
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1H NMR 300 MHz C3 H3 N neat acrylonitrile 
Parameter ppm Hz
D(A) 6.077 D(B) 6.203 D(C) 5.703 J(A,B) 0.91 J(A,C) 11.75 J(B,C) 17.92 HOBGOOD,R.T. ET AL. J.CHEM.PHYS. 39, 2501 (1963)
Hz ppm Int.1870.85 6.236 758 1869.89 6.233 769 1853.01 6.177 937 1852.03 6.173 998 1829.75 6.099 770 1828.78 6.096 784 1818.02 6.060 1000 1817.05 6.057 913 1724.85 5.749 956 1713.12 5.710 768 1707.01 5.690 747 1695.27 5.651 613
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1H NMR 89.56 MHz C3 H3 N 0.02 ml : 0.5 ml CDCl3 acrylonitrile Assign. Shift(ppm)
A 6.24 B 6.11 C 5.69
Hz ppm Int.569.25 6.357 443 567.69 6.339 458 551.88 6.163 657 550.31 6.145 1000 548.81 6.128 35 540.56 6.036 895 539.06 6.019 551 519.94 5.806 950 508.44 5.678 444 502.56 5.612 495 491.06 5.484 297
in CDCl3
CCl4 solution
liquid film
4880 A,100M,liquid
