3-Methylanthranilic acid(4389-45-1) IR1

Product Name3-Methylanthranilic acid

CAS 4389-45-1

Molecular FormulaC8H9NO2

Molecular Weight151.16

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

InChIKey WNAJXPYVTFYEST-UHFFFAOYSA-N

SmilesC(O)(=O)C1=CC=CC(C)=C1N

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Mass

MS-NW-6869          
2-amino-3-methylbenzoic acid
C8H9NO2             (Mass of molecular ion:    151)

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

      18.0       3.3
      27.0       3.1
      28.0       3.5
      37.0       1.0
      38.0       2.1
      39.0       6.4
      41.0       1.2
      45.0       1.6
      50.0       3.9
      51.0      10.0
      51.5       1.3
      52.0       8.7
      52.5       4.5
      53.0       5.3
      54.0       1.7
      62.0       1.5
      63.0       2.9
      64.0       1.5
      65.0       2.8
      66.0       1.5
      66.5       5.5
      67.0       1.7
      74.0       1.3
      75.0       1.5
      75.5       1.6
      76.0       2.6
      77.0      19.5
      78.0      15.5
      79.0       7.5
      80.0       1.2
      89.0       1.6
     102.0       1.2
     103.0       1.5
     104.0      49.4
     105.0      98.6
     106.0      14.8
     107.0       1.9
     132.0       7.9
     133.0      46.5
     134.0       6.6
     151.0     100.0
     152.0       9.3

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₉ N O₂	saturated in DMSO-d₆
2-amino-3-methylbenzoic acid

    Assign.     Shift(ppm)

      A             8.3
      B             7.634
      C             7.157
      D             6.479
      E             2.109
     
     J(B,C)=1.7HZ
     J(B,D)=8.0HZ
     J(B,E)=0.5HZ
     J(C,D)=7.2HZ
     J(C,E)=0.8HZ

     Hz     ppm     Int.

    689.06   7.694    109
    688.55   7.689    111
    687.44   7.676    122
    686.84   7.670    121
    680.94   7.604    125
    680.60   7.600    134
    679.32   7.586    134
    678.81   7.580    130
    646.08   7.214     92
    645.31   7.206    107
    644.46   7.196    111
    643.60   7.187     92
    638.99   7.135    119
    638.13   7.126    142
    637.28   7.116    129
    636.51   7.108    106
    587.46   6.560    170
    580.11   6.478    169
    579.60   6.472    174
    572.25   6.390    117
    188.93   2.110   1000

in DMSO-d6