62-23-7

4-Nitrobenzoic acid(62-23-7) MS

Product Name4-Nitrobenzoic acid

CAS 62-23-7

Molecular FormulaC7H5NO4

Molecular Weight167.12

InChIInChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

InChIKey OTLNPYWUJOZPPA-UHFFFAOYSA-N

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

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4-Nitrobenzoic acid(62-23-7) MS
Mass

MS-NW-0315          
p-nitrobenzoic acid
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 150 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       1.3
      27.0       1.8
      30.0       8.9
      37.0       2.0
      38.0       3.1
      39.0      12.1
      45.0       3.0
      49.0       1.2
      50.0      18.7
      51.0      12.6
      53.0       3.2
      61.0       1.0
      62.0       1.6
      63.0       3.3
      64.0       2.3
      65.0      64.8
      66.0       3.7
      73.0       2.1
      74.0      10.9
      75.0      17.2
      76.0      13.0
      77.0       1.5
      81.0       7.7
      92.0       2.9
      93.0       5.9
     103.0       5.6
     104.0       6.3
     109.0       9.9
     120.0       1.9
     121.0      43.8
     122.0       3.5
     137.0      10.6
     150.0       3.0
     151.0       2.1
     167.0     100.0
     168.0       8.2
     169.0       1.1

90 MHz in DMSO-d6

4-Nitrobenzoic acid(62-23-7) MS

¹H NMR	89.56 MHz
C₇ H₅ N O₄	0.043 g : 0.5 ml DMSO-d₆
p-nitrobenzoic acid

    Assign.     Shift(ppm)

      A             8.316
      B             8.197

     Hz     ppm     Int.

    753.42   8.413     43
    751.86   8.396    277
    749.51   8.369    115
    747.17   8.343     28
    745.21   8.321    178
    742.77   8.294   1000
    741.31   8.278    227
    737.79   8.238    229
    736.33   8.222    988
    733.89   8.195    184
    732.13   8.175     29
    729.59   8.147    120
    727.15   8.120    280
    725.59   8.102     44

in DMSO-d6