4-Hydroxy-3-nitrobenzoic acid(616-82-0) ¹³C NMR

Product Name4-Hydroxy-3-nitrobenzoic acid

CAS 616-82-0

Molecular FormulaC7H5NO5

Molecular Weight183.12

InChIInChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)

InChIKey QRYSWXFQLFLJTC-UHFFFAOYSA-N

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

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Mass

MS-NW-9576          
4-hydroxy-3-nitrobenzoic acid
C7H5NO5             (Mass of molecular ion:    183)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      17.0       1.2
      18.0       6.4
      27.0       1.6
      28.0       1.3
      30.0       2.6
      37.0       1.0
      38.0       2.1
      39.0       4.0
      45.0       1.5
      50.0       1.6
      51.0       3.0
      52.0       2.4
      53.0       6.9
      55.0       1.9
      61.0       1.3
      62.0       3.8
      63.0       8.5
      64.0       2.6
      69.0       2.4
      71.0       1.1
      77.5       1.1
      79.0       2.0
      80.0       1.7
      81.0       8.0
      91.0       4.8
      92.0       3.3
      93.0       1.0
      97.0       4.5
     107.0       1.7
     108.0       2.7
     109.0       4.9
     119.0       8.5
     120.0       6.2
     121.0       1.5
     125.0       5.0
     136.0       5.1
     137.0       3.2
     138.0       1.1
     150.0       1.0
     153.0       9.5
     166.0      18.2
     167.0       2.0
     183.0     100.0
     184.0       8.6
     185.0       1.3
     201.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ N O₅	0.042 g : 0.5 ml DMSO-d₆
4-hydroxy-3-nitrobenzoic acid

    Assign.     Shift(ppm)

      A            12.6
      B             8.401
      C             8.077
      D             7.239

     Hz     ppm     Int.

   5024.99  12.574     54
   3373.64   8.442     42
   3357.62   8.402   1000
   3245.65   8.122     41
   3232.40   8.089    528
   3224.28   8.068    552
   2897.34   7.250    633
   2888.79   7.229    612

in DMSO-d6