4439-02-5

3,4-(Methylenedioxy)phenylacetonitrile(4439-02-5) IR1

Product Name3,4-(Methylenedioxy)phenylacetonitrile

CAS 4439-02-5

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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3,4-(Methylenedioxy)phenylacetonitrile(4439-02-5) IR1
Mass

MS-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

3,4-(Methylenedioxy)phenylacetonitrile(4439-02-5) IR1

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