3-Amino-2-methylbenzoic acid(52130-17-3) IR1

Product Name3-Amino-2-methylbenzoic acid

CAS 52130-17-3

Molecular FormulaC8H9NO2

Molecular Weight151.16

InChIInChI=1S/C8H9NO2/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4H,9H2,1H3,(H,10,11)

InChIKey BYHMLZGICSEKIY-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=CC(N)=C1C

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Mass

MS-IW-9067          
3-amino-o-toluic acid
C8H9NO2             (Mass of molecular ion:    151)

   Source Temperature: 130 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      17.0       1.8
      18.0       9.1
      27.0       2.2
      28.0       5.9
      30.0       1.6
      38.0       1.4
      39.0       5.0
      41.0       2.1
      42.0       1.3
      44.0       1.0
      50.0       3.1
      51.0       7.5
      51.5       1.2
      52.0       6.3
      52.5       6.4
      53.0       6.3
      54.0       1.9
      62.0       1.2
      63.0       2.8
      64.0       1.0
      65.0       2.6
      66.0       1.7
      66.5       8.0
      67.0       3.8
      74.0       1.0
      75.0       1.2
      75.5       1.7
      76.0       1.7
      77.0      16.3
      78.0       8.1
      79.0      11.2
      80.0       1.9
      89.0       1.2
      90.0       1.0
      93.0       1.3
      94.0       5.6
     104.0      13.1
     105.0      40.6
     106.0      61.2
     107.0       6.8
     122.0       1.5
     133.0      14.2
     134.0       6.9
     135.0       1.1
     150.0       6.4
     151.0     100.0
     152.0       9.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₉ N O₂	0.040 g : 0.5 ml DMSO-d₆
3-amino-o-toluic acid

    Assign.     Shift(ppm)

      A             6.949
      B             6.919
      C             6.787
      D             2.209

     Hz     ppm     Int.

   2786.99   6.974     57
   2779.42   6.955    180
   2771.97   6.936    191
   2768.07   6.927    167
   2766.24   6.922    190
   2760.50   6.908     77
   2758.67   6.903     51
   2716.55   6.798    139
   2714.84   6.794    131
   2709.11   6.779    114
   2707.40   6.775    105
    883.06   2.210   1000

in DMSO-d6