1,2-(Methylenedioxy)-4-nitrobenzene(2620-44-2) MS

Product Name1,2-(Methylenedioxy)-4-nitrobenzene

CAS 2620-44-2

Molecular FormulaC7H5NO4

Molecular Weight167.12

InChIInChI=1S/C7H5NO4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2

InChIKey SNWQAKNKGGOVMO-UHFFFAOYSA-N

SmilesO1C2=CC=C([N+]([O-])=O)C=C2OC1

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Mass

MS-NW-7900          
5-nitro-1,3-benzodioxole
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 140 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       2.6
      28.0       3.1
      29.0       1.9
      30.0       2.3
      37.0       3.1
      38.0       2.7
      39.0      10.3
      49.0       1.2
      50.0       4.5
      51.0       6.9
      52.0       1.0
      53.0       9.3
      61.0       4.7
      62.0      13.2
      63.0      27.7
      64.0       2.9
      65.0      31.5
      66.0       1.9
      77.0       1.0
      79.0       7.4
      91.0      12.9
      92.0       1.8
     107.0      12.1
     108.0       1.3
     109.0       1.2
     119.0       1.1
     120.0       7.8
     121.0      28.9
     122.0       2.2
     137.0      13.6
     138.0       1.2
     151.0       1.7
     166.0       6.3
     167.0     100.0
     168.0       8.4
     169.0       1.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₅ N O₄	0.037 g : 0.5 ml CDCl₃
5-nitro-1,3-benzodioxole

    Assign.     Shift(ppm)

      A             7.890
      B             7.658
      C             6.871
      D             6.150

     Hz     ppm     Int.

   3158.69   7.904    107
   3156.49   7.899    108
   3150.15   7.883    112
   3147.83   7.877    113
   3061.65   7.661    197
   3059.33   7.656    181
   2750.61   6.883    229
   2741.94   6.861    218
   2458.01   6.151   1000

in CDCl3