13506-76-8

2-METHYL-6-NITROBENZOIC ACID(13506-76-8) IR1

Product Name2-METHYL-6-NITROBENZOIC ACID

CAS 13506-76-8

Molecular FormulaC8H7NO4

Molecular Weight181.15

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

InChIKey CCXSGQZMYLXTOI-UHFFFAOYSA-N

SmilesC(O)(=O)C1=C([N+]([O-])=O)C=CC=C1C

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2-METHYL-6-NITROBENZOIC ACID(13506-76-8) IR1
Mass

MS-NW-6704          
6-nitro-o-toluic acid
C8H7NO4             (Mass of molecular ion:    181)

   Source Temperature: 240 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      17.0       1.6
      18.0       7.4
      26.0       1.0
      27.0       5.8
      28.0       1.7
      29.0       1.3
      30.0       6.8
      37.0       2.8
      38.0       5.5
      39.0      28.7
      40.0       2.4
      41.0       3.5
      43.0       4.5
      44.0       6.2
      45.0       4.0
      46.0       1.7
      49.0       1.2
      50.0       7.1
      51.0      15.8
      52.0       6.8
      53.0      14.1
      55.0       2.3
      61.0       3.4
      62.0       9.5
      63.0      25.6
      64.0       9.1
      65.0      15.2
      66.0       2.3
      67.0       2.4
      74.0       3.3
      75.0       3.4
      76.0       2.5
      77.0      61.6
      78.0      16.4
      79.0      19.2
      80.0       1.5
      85.0       1.1
      86.0       2.4
      87.0       2.1
      88.0       1.4
      89.0     100.0
      90.0      17.3
      91.0      21.8
      92.0       7.0
      93.0       1.2
     104.0       1.2
     105.0      11.3
     106.0       7.0
     107.0       6.0
     118.0       1.6
     133.0      80.7
     134.0      21.1
     135.0       7.3
     136.0       1.0
     137.0       5.5
     151.0       1.1
     163.0      85.9
     164.0      11.7
     165.0       3.0
     181.0       4.3

400 MHz in DMSO-d6

90 MHz in DMSO-d6

2-METHYL-6-NITROBENZOIC ACID(13506-76-8) IR1

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

    Assign.     Shift(ppm)

      A             7.998
      B             7.733
      C             7.608
      D             2.414

     Hz     ppm     Int.

   3200.68   8.009    137
   3192.63   7.989    151
   3095.46   7.746    116
   3087.65   7.726    161
   3047.85   7.627    141
   3039.79   7.607    201
   3031.74   7.586     98
    964.84   2.415   1000

2-METHYL-6-NITROBENZOIC ACID(13506-76-8) IR1

¹H NMR	89.56 MHz
C₈ H₇ N O₄	0.041 g : 0.5 ml DMSO-d₆
6-nitro-o-toluic acid

    Assign.     Shift(ppm)

      A            11.
      B             7.981
      C             7.715
      D             7.61
      E             2.409
     
     J(B,C)=1.9HZ
     J(B,D)=7.6HZ
     J(B,E)=0.5HZ
     J(C,D)=7.6HZ
     J(C,E)=0.6HZ

     Hz     ppm     Int.

    720.68   8.047     62
    720.17   8.042     68
    718.88   8.027     71
    718.29   8.021     70
    712.73   7.959    105
    711.28   7.942    114
    710.85   7.938    117
    697.61   7.790     32
    696.24   7.775     52
    695.56   7.767     55
    689.92   7.704    175
    688.55   7.689    127
    687.95   7.682    129
    686.41   7.665    299
    678.81   7.580    204
    671.20   7.495     58
    229.17   2.559     87
    227.38   2.539    183
    223.71   2.498    195
    221.91   2.478    106
    215.84   2.411   1000
    210.46   2.350     46
    209.18   2.336     36
    208.67   2.330     33
    207.98   2.323     32

KBr disc