2,3-DINITROTOLUENE(602-01-7) MS

Product Name2,3-DINITROTOLUENE

CAS 602-01-7

Molecular FormulaC7H6N2O4

Molecular Weight182.13

InChIInChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3

InChIKey DYSXLQBUUOPLBB-UHFFFAOYSA-N

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

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2,3-DINITROTOLUENE(602-01-7) MS
Mass

MS-NW-6503          
2,3-dinitrotoluene
C7H6N2O4            (Mass of molecular ion:    182)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      18.0       1.9
      27.0       5.9
      28.0       5.8
      29.0       1.4
      30.0      16.4
      31.0       1.4
      37.0       1.8
      38.0       4.0
      39.0      19.2
      40.0       2.8
      41.0       1.4
      43.0       4.8
      44.0       1.7
      46.0       1.4
      50.0       6.0
      51.0      15.2
      52.0      23.4
      53.0      11.7
      54.0       1.4
      61.0       1.7
      62.0       6.3
      63.0      23.6
      64.0      12.6
      65.0       6.0
      66.0       3.9
      67.0       1.7
      68.0       1.1
      74.0       1.9
      75.0       4.0
      76.0       3.1
      77.0      18.6
      78.0      14.3
      79.0       3.4
      86.0       1.2
      87.0       1.4
      89.0      19.3
      90.0       6.2
      91.0       8.4
      92.0       1.1
     105.0       4.4
     106.0       1.6
     107.0       2.4
     119.0       1.1
     121.0       1.9
     134.0       1.9
     135.0      62.1
     136.0       5.4
     137.0       3.0
     165.0     100.0
     166.0       9.5
     167.0       1.1
     182.0      14.0
     183.0       1.3

90 MHz in CDCl3

2,3-DINITROTOLUENE(602-01-7) MS

¹H NMR	89.56 MHz
C₇ H₆ N₂ O₄	0.045 g : 0.5 ml CDCl₃
2,3-dinitrotoluene

    Assign.     Shift(ppm)

      A             8.023
      B             7.67
      C             7.58
      D             2.429

     Hz     ppm     Int.

    724.06   8.085     42
    723.63   8.080     44
    721.56   8.057     42
    720.81   8.049     39
    716.88   8.005     69
    714.44   7.978     71
    714.00   7.973     66
    690.88   7.715     39
    690.31   7.708     32
    685.31   7.652    180
    684.50   7.643    357
    683.13   7.628    100
    682.56   7.622     95
    677.63   7.567    134
    669.88   7.480     36
    217.56   2.430   1000
    215.06   2.402     24

in CDCl3