3,5-DINITROBENZYL ALCOHOL(71022-43-0) MS

Product Name3,5-DINITROBENZYL ALCOHOL

CAS 71022-43-0

Molecular FormulaC7H6N2O5

Molecular Weight198.13

InChIInChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2

InChIKey GPHYIQCSMDYRGJ-UHFFFAOYSA-N

SmilesC1(CO)=CC([N+]([O-])=O)=CC([N+]([O-])=O)=C1

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3,5-DINITROBENZYL ALCOHOL(71022-43-0) MS
Mass

MS-NW-6947          
3,5-dinitrobenzyl alcohol
C7H6N2O5            (Mass of molecular ion:    198)

   Source Temperature: 220 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.7
      18.0       6.7
      26.0       1.3
      27.0       7.4
      28.0       6.9
      29.0      11.2
      30.0      31.3
      31.0      17.6
      37.0       3.2
      38.0       6.6
      39.0      21.3
      40.0       4.1
      42.0       1.0
      43.0       1.1
      46.0       3.0
      49.0       1.1
      50.0      22.8
      51.0      41.8
      52.0      18.1
      53.0       4.6
      55.0       6.0
      61.0       3.2
      62.0      13.9
      63.0      19.2
      64.0       5.7
      65.0      12.7
      66.0       6.8
      67.0       1.3
      68.0       1.0
      73.0       2.5
      74.0      18.7
      75.0      52.6
      76.0      19.3
      77.0      41.3
      78.0      16.9
      79.0       2.7
      81.0       1.2
      86.0       2.4
      87.0      10.2
      88.0      27.7
      89.0       8.8
      90.0       1.5
      91.0       1.2
      92.0       9.5
      93.0       6.8
      94.0       2.5
     103.0       3.1
     104.0       3.5
     105.0      58.7
     106.0      22.8
     107.0       3.1
     120.0       2.1
     121.0       3.6
     122.0      39.6
     123.0       7.6
     124.0       1.5
     134.0      57.7
     135.0       6.9
     136.0       1.1
     149.0       1.4
     150.0       2.5
     151.0      25.3
     152.0     100.0
     153.0      50.4
     154.0       4.2
     166.0       1.4
     168.0       1.9
     169.0      10.9
     170.0       2.1
     181.0      16.2
     182.0       3.5
     195.0       2.9
     196.0       2.4
     197.0       6.5
     198.0      22.4
     199.0       2.2

400 MHz in DMSO-d6

3,5-DINITROBENZYL ALCOHOL(71022-43-0) MS

¹H NMR	399.65 MHz
C₇ H₆ N₂ O₅	0.041 g : 0.5 ml DMSO-d₆
3,5-dinitrobenzyl alcohol

    Assign.     Shift(ppm)

      A             8.705
      B             8.573
      C             5.87
      D             4.754

     Hz     ppm     Int.

   3481.14   8.711    256
   3480.53   8.709    204
   3479.00   8.706    476
   3477.48   8.702    215
   3476.87   8.700    278
   3434.60   8.595     22
   3427.28   8.576   1000
   3426.36   8.574    698
   3425.14   8.571    900
   2346.19   5.871     92
   1900.02   4.755    697

KBr disc