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4389-45-1

2-氨基-3-甲基苯甲酸(4389-45-1)Raman光谱

分子式:C8H9NO2

分子量: 151.16

InChI:InChI=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

Smiles:C(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

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

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KBr disc

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nujol mull

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