2,4-DINITROBENZOIC ACID(610-30-0) IR1

Product Name2,4-DINITROBENZOIC ACID

CAS 610-30-0

Molecular FormulaC7H4N2O6

Molecular Weight212.12

InChIInChI=1S/C7H4N2O6/c10-7(11)5-2-1-4(8(12)13)3-6(5)9(14)15/h1-3H,(H,10,11)

InChIKey ZIIGSRYPZWDGBT-UHFFFAOYSA-N

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

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2,4-DINITROBENZOIC ACID(610-30-0) IR1
Mass

MS-NW-0484          
2,4-dinitrobenzoic acid
C7H4N2O6            (Mass of molecular ion:    212)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      18.0       3.0
      28.0       3.5
      29.0       1.0
      30.0     100.0
      37.0       4.3
      38.0       7.4
      39.0       4.5
      44.0       8.0
      45.0       5.2
      46.0       3.1
      49.0       1.7
      50.0      16.3
      51.0       4.9
      52.0       5.9
      53.0      30.6
      54.0       1.7
      55.0       1.4
      61.0       3.4
      62.0       7.7
      63.0      25.3
      64.0      30.9
      65.0       2.7
      66.0       2.2
      69.0       1.5
      73.0       4.4
      74.0      28.0
      75.0      36.6
      76.0      10.4
      77.0       3.1
      78.0       1.0
      79.0       3.4
      80.0       4.3
      90.0       4.0
      91.0      15.7
      92.0      23.6
      93.0       2.7
     103.0       1.7
     107.0       1.3
     108.0      10.9
     118.0       4.3
     119.0       5.1
     120.0      33.4
     121.0       3.0
     122.0      15.7
     123.0       1.2
     136.0       1.1
     138.0       1.1
     148.0       6.4
     149.0       1.4
     151.0       1.2
     164.0       1.9
     168.0      50.7
     169.0       3.9
     182.0       2.0
     195.0       1.8
     196.0       2.3
     212.0      26.0
     213.0       2.2

90 MHz in DMSO-d6

2,4-DINITROBENZOIC ACID(610-30-0) IR1

¹H NMR	89.56 MHz
C₇ H₄ N₂ O₆	0.048 g : 0.5 ml DMSO-d₆
2,4-dinitrobenzoic acid

    Assign.     Shift(ppm)

      A            13.
      B             8.778
      C             8.586
      D             8.118

     Hz     ppm     Int.

    789.62   8.817     34
    787.51   8.794    767
    785.31   8.769   1000
    774.87   8.652    499
    772.67   8.628    352
    769.10   8.588     36
    766.53   8.559    659
    764.24   8.534    564
    748.03   8.353     29
    730.53   8.157    982
    727.23   8.121     26
    722.19   8.064    677
    719.81   8.038     30

KBr disc