97-02-9

2,4-Dinitroaniline(97-02-9) Raman

Product Name2,4-Dinitroaniline

CAS 97-02-9

Molecular FormulaC6H5N3O4

Molecular Weight183.12

InChIInChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

InChIKey LXQOQPGNCGEELI-UHFFFAOYSA-N

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

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2,4-Dinitroaniline(97-02-9) Raman
Mass

MS-NW-0791          
2,4-dinitroaniline
C6H5N3O4            (Mass of molecular ion:    183)

   Source Temperature: 160 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       2.2
      28.0       9.6
      30.0       4.5
      32.0       1.7
      37.0       1.7
      38.0       3.5
      39.0       5.9
      40.0       2.6
      41.0       6.9
      44.0       1.7
      50.0       2.3
      51.0       4.4
      52.0      25.0
      53.0       3.8
      54.0       1.2
      61.0       2.4
      62.0       6.7
      63.0      14.6
      64.0      16.4
      65.0       5.7
      66.0       3.8
      67.0       1.6
      74.0       1.0
      75.0       1.2
      76.0       1.9
      77.0       1.5
      78.0       3.7
      79.0       9.0
      80.0       1.8
      89.0       2.9
      90.0       6.5
      91.0      42.2
      92.0       6.3
      93.0       2.5
      95.0       1.6
     106.0       1.5
     107.0      12.8
     108.0       1.0
     137.0       8.0
     153.0      17.5
     154.0       1.3
     167.0       2.5
     183.0     100.0
     184.0       7.7
     185.0       1.1

90 MHz in DMSO-d6

2,4-Dinitroaniline(97-02-9) Raman

¹H NMR	89.56 MHz
C₆ H₅ N₃ O₄	0.041 g : 0.5 ml DMSO-d₆
2,4-dinitroaniline

    Assign.     Shift(ppm)

      A             8.773
      B             8.36
      C             8.143
      D             7.117

     Hz     ppm     Int.

    798.75   8.919     25
    797.06   8.900     31
    795.38   8.881     29
    794.81   8.875     30
    787.19   8.790    912
    784.56   8.761   1000
    748.44   8.357    768
    735.63   8.214    510
    733.00   8.185    455
    726.19   8.109    558
    723.56   8.080    524
    646.81   7.223     30
    641.69   7.165    986
    632.31   7.061    809

DMSO-d6

KBr disc

nujol mull

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