552-16-9

2-Nitrobenzoic acid(552-16-9) ¹³C NMR

Product Name2-Nitrobenzoic acid

CAS 552-16-9

Molecular FormulaC7H5NO4

Molecular Weight167.12

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

InChIKey SLAMLWHELXOEJZ-UHFFFAOYSA-N

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

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2-Nitrobenzoic acid(552-16-9) <sup>13</sup>C NMR
Mass

MS-NW-1855          
o-nitrobenzoic acid
C7H5NO4             (Mass of molecular ion:    167)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       3.9
      27.0       4.6
      28.0       3.6
      30.0      21.2
      37.0       3.8
      38.0       5.5
      39.0      39.3
      40.0       1.4
      44.0       2.8
      45.0       4.7
      46.0       1.2
      49.0       2.1
      50.0      30.7
      51.0      23.9
      52.0       2.6
      53.0       7.2
      61.0       1.3
      62.0       2.1
      63.0       7.0
      64.0       5.4
      65.0     100.0
      66.0       6.0
      73.0       2.0
      74.0      11.5
      75.0      10.3
      76.0      17.5
      77.0      31.2
      78.0       3.9
      81.0       7.8
      92.0       4.3
      93.0      59.8
      94.0       4.1
     104.0       1.8
     106.0       1.5
     109.0       7.3
     119.0       1.9
     121.0      20.1
     122.0       1.8
     123.0      28.6
     124.0       2.1
     137.0       6.0
     150.0       3.0
     151.0       1.8
     167.0      70.1
     168.0       6.0

400 MHz in DMSO-d6

2-Nitrobenzoic acid(552-16-9) <sup>13</sup>C NMR

¹H NMR	399.65 MHz
C₇ H₅ N O₄	0.034 g : 0.5 ml DMSO-d₆
o-nitrobenzoic acid

    Assign.     Shift(ppm)

      A             8.002
      B             7.886
      C             7.82
      D             7.79

     Hz     ppm     Int.

   3208.50   8.029     34
   3206.79   8.024     30
   3202.88   8.015    595
   3201.66   8.012    476
   3200.44   8.009    474
   3195.80   7.997    712
   3193.60   7.991    713
   3187.99   7.977     59
   3157.47   7.901    445
   3155.52   7.896    557
   3153.32   7.891     77
   3151.37   7.886    478
   3150.15   7.883    647
   3148.44   7.878    797
   3143.31   7.866     79
   3137.70   7.852     40
   3135.74   7.847     42
   3133.79   7.842    248
   3132.08   7.838    373
   3126.22   7.823    813
   3124.51   7.819    749
   3121.58   7.811    845
   3119.63   7.806    884
   3119.14   7.805   1000
   3117.19   7.800    599
   3114.01   7.792    758
   3112.30   7.788    562
   3106.69   7.774    225
   3104.74   7.769    210

in DMSO-d6