2,5-DINITROBENZOIC ACID(610-28-6) ESR

Product Name2,5-DINITROBENZOIC ACID

CAS 610-28-6

Molecular FormulaC7H4N2O6

Molecular Weight212.12

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

InChIKey YKMDNKRCCODWMG-UHFFFAOYSA-N

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

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Mass

MS-NW-0486          
2,5-dinitrobenzoic acid
C7H4N2O6            (Mass of molecular ion:    212)

   Source Temperature: 230 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       3.4
      26.0       1.0
      27.0       1.6
      28.0       3.5
      29.0       1.4
      30.0     100.0
      36.0       1.5
      37.0       3.2
      38.0       5.1
      39.0       3.9
      44.0       9.3
      45.0       4.1
      46.0       2.5
      49.0       1.2
      50.0      18.2
      51.0       4.1
      52.0       4.6
      53.0      12.3
      54.0       1.2
      55.0       1.6
      57.0       1.5
      61.0       2.8
      62.0       7.2
      63.0      18.3
      64.0      14.8
      65.0       1.9
      66.0       2.0
      68.0       1.0
      73.0       3.6
      74.0      20.9
      75.0      39.5
      76.0      14.4
      77.0       3.4
      79.0       2.2
      80.0       2.2
      90.0       2.8
      91.0       7.8
      92.0      31.7
      93.0       3.0
     103.0       1.8
     104.0       1.3
     106.0       1.0
     108.0       2.7
     119.0       1.4
     120.0      21.6
     121.0       2.3
     122.0      10.7
     148.0       6.0
     149.0       1.1
     164.0       1.8
     166.0       1.1
     168.0      34.9
     169.0       2.9
     182.0       2.6
     195.0       1.3
     196.0       1.2
     212.0      21.6
     213.0       2.1

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₇ H₄ N₂ O₆	0.040 g : 0.5 ml CDCl₃
2,5-dinitrobenzoic acid

    Assign.     Shift(ppm)

      A            13.
      B             8.59
      C             8.59
      D             8.249
     
     B AND C WERE CONFIRMED BY LAOCN PROGRAM.
     J(B,C)=2.5HZ, J(C,D)=9.5HZ

     Hz     ppm     Int.

    775.49   8.659    188
    772.95   8.631    575
    770.31   8.602    807
    767.97   8.575   1000
    766.02   8.554    992
    763.48   8.525    338
    742.38   8.290    922
    738.09   8.242    151
    737.40   8.234    148
    733.01   8.185    511

KBr disc