3,4-(Methylenedioxy)phenylacetonitrile(4439-02-5) 13C NMR
Product Name3,4-(Methylenedioxy)phenylacetonitrile
CAS4439-02-5
Molecular FormulaC9H7NO2
Molecular Weight161.16
InChIInChI=1S/C9H7NO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3,6H2
InChIKey ZQPBOYASBNAXOZ-UHFFFAOYSA-N
SmilesO1C2=CC=C(CC#N)C=C2OC1
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MassMS-IW-0714 (3,4-methylenedioxyphenyl)acetonitrile C9H7NO2 (Mass of molecular ion: 161)
Source Temperature: 240 °C Sample Temperature: 160 °C Reservoir, 75 eV
27.0 1.0 28.0 4.6 29.0 1.6 31.0 2.5 38.0 1.5 39.0 2.3 43.0 1.1 45.0 1.6 50.0 5.1 51.0 5.7 52.0 2.1 53.0 1.7 62.0 1.9 63.0 5.0 64.0 1.5 65.0 1.8 65.5 1.2 66.0 1.4 74.0 1.1 75.0 4.0 76.0 14.0 77.0 9.3 78.0 2.4 80.0 1.9 80.5 1.8 102.0 4.3 103.0 29.9 104.0 5.3 105.0 5.3 130.0 2.5 131.0 25.9 132.0 4.0 135.0 2.4 160.0 88.5 161.0 100.0 162.0 10.3
400 MHz in CDCl3
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1H NMR 399.65 MHz C9 H7 N O2 0.040 g : 0.5 ml CDCl3 (3,4-methylenedioxyphenyl)acetonitrile 
Assign. Shift(ppm)
A 6.78 B 5.970 C 3.649
Hz ppm Int.2717.65 6.801 39 2716.80 6.798 34 2712.04 6.787 182 2711.43 6.785 195 2710.69 6.783 254 2709.59 6.780 451 2708.74 6.778 290 2708.13 6.777 250 2706.79 6.773 155 2699.95 6.756 25 2699.34 6.755 23 2698.61 6.753 24 2386.23 5.971 1000 1458.37 3.650 611
in CDCl3
KBr disc
nujol mull
