5437-38-7

3-Methyl-2-nitrobenzoic acid(5437-38-7) ¹³C NMR

Product Name3-Methyl-2-nitrobenzoic acid

CAS 5437-38-7

Molecular FormulaC8H7NO4

Molecular Weight181.15

InChIInChI=1S/C8H7NO4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3,(H,10,11)

InChIKey DGDAVTPQCQXLGU-UHFFFAOYSA-N

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

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3-Methyl-2-nitrobenzoic acid(5437-38-7) 13C NMR
Mass

MS-NW-6686          
2-nitro-m-toluic acid
C8H7NO4             (Mass of molecular ion:    181)

   Source Temperature: 200 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       1.9
      26.0       1.9
      27.0       8.7
      28.0       2.6
      29.0       2.9
      30.0      14.0
      37.0       4.4
      38.0       8.9
      39.0      40.6
      40.0       3.6
      41.0       5.2
      43.0      23.0
      44.0       2.2
      45.0       7.7
      46.0       2.6
      49.0       2.1
      50.0      12.2
      51.0      27.0
      52.0      15.2
      53.0      17.7
      54.0       1.2
      55.0       3.5
      61.0       5.6
      62.0      16.4
      63.0      43.3
      64.0      23.2
      65.0      35.7
      66.0       4.2
      67.0       2.1
      68.0       1.5
      73.0       1.1
      74.0       5.5
      75.0       6.4
      76.0       4.3
      77.0     100.0
      78.0      18.8
      79.0      38.9
      80.0       5.0
      81.0       2.2
      85.0       1.9
      86.0       3.7
      87.0       3.8
      88.0       3.2
      89.0      43.8
      90.0      17.3
      91.0      59.9
      92.0      30.6
      93.0       3.8
     103.0       2.2
     104.0       4.0
     105.0      21.1
     106.0       4.5
     107.0       7.9
     108.0       2.6
     116.0       3.2
     117.0       5.4
     118.0       6.2
     119.0      52.7
     120.0       6.3
     121.0       1.0
     133.0      11.3
     134.0       2.0
     135.0      17.7
     136.0       2.5
     146.0       2.0
     147.0       1.2
     151.0       1.1
     163.0      28.8
     164.0       4.8
     181.0      25.6
     182.0       2.5

400 MHz in DMSO-d6

90 MHz in DMSO-d6

3-Methyl-2-nitrobenzoic acid(5437-38-7) 13C NMR

¹H NMR	399.65 MHz
C₈ H₇ N O₄	0.039 g : 0.5 ml DMSO-d₆
2-nitro-m-toluic acid

    Assign.     Shift(ppm)

      A            13.9
      B             7.868
      C             7.710
      D             7.622
      E             2.294

     Hz     ppm     Int.

   3149.92   7.882     93
   3149.28   7.881    105
   3148.42   7.878    115
   3147.99   7.877    102
   3142.22   7.863    114
   3141.58   7.861    127
   3140.73   7.859    131
   3140.30   7.858    117
   3087.31   7.726     72
   3086.67   7.724     95
   3086.03   7.722    100
   3085.17   7.720     80
   3079.61   7.706    121
   3078.97   7.705    155
   3078.33   7.703    143
   3077.48   7.701    115
   3053.12   7.640    155
   3045.43   7.621    229
   3037.73   7.601     91
    917.13   2.295   1000

3-Methyl-2-nitrobenzoic acid(5437-38-7) 13C NMR

¹H NMR	89.56 MHz
C₈ H₇ N O₄	0.045 g : 0.5 ml DMSO-d₆
2-nitro-m-toluic acid

    Assign.     Shift(ppm)

      A            13.
      B             7.86
      C             7.69
      D             7.64
      E             2.293

     Hz     ppm     Int.

    709.78   7.926     55
    709.23   7.920     50
    707.36   7.899     63
    706.59   7.890     59
    702.97   7.850     97
    700.55   7.823    128
    700.00   7.816    120
    694.17   7.751     54
    693.62   7.745     56
    689.01   7.694    203
    688.57   7.689    198
    686.92   7.670    404
    680.21   7.596    136
    679.22   7.584     57
    672.63   7.511     36
    205.45   2.294   1000

DMSO-d6