2458-12-0

3-氨基-4-甲基苯甲酸(2458-12-0)红外图谱(IR1)

产品名称:3-氨基-4-甲基苯甲酸

CAS:2458-12-0

分子式:C8H9NO2

分子量: 151.16

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

InChIKey: XKFIFYROMAAUDL-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(C)C(N)=C1

Mass

MS-NW-7235          
3-amino-4-methylbenzoic acid
C8H9NO2             (Mass of molecular ion:    151)

   Source Temperature: 160 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      18.0       1.5
      27.0       1.9
      28.0       3.2
      30.0       1.8
      38.0       1.9
      39.0       4.8
      40.0       1.0
      41.0       1.5
      42.0       1.8
      45.0       1.2
      50.0       3.2
      51.0       6.8
      52.0       5.7
      52.5       1.8
      53.0       6.0
      54.0       1.9
      61.5       1.0
      62.0       1.3
      63.0       3.1
      64.0       1.0
      65.0       2.5
      66.0       1.7
      66.5       1.2
      67.0       2.8
      74.0       1.1
      75.0       1.2
      75.5       3.6
      76.0       1.8
      77.0      13.9
      78.0       6.0
      79.0       9.3
      80.0       1.9
      89.0       1.4
      90.0       1.3
      94.0       1.5
     104.0       6.3
     105.0       9.5
     106.0      63.7
     107.0       5.9
     122.0       4.1
     133.0       1.2
     134.0      12.3
     135.0       1.5
     150.0      18.5
     151.0     100.0
     152.0       9.7
     153.0       1.0

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₉ N O₂	0.035 g : 0.5 ml DMSO-d₆
3-amino-4-methylbenzoic acid

    Assign.     Shift(ppm)

      A             7.253
      B             7.07
      C             7.03
      D             2.102

     Hz     ppm     Int.

    653.42   7.296     27
    650.39   7.263    204
    649.32   7.251    255
    645.51   7.208     31
    645.12   7.204     29
    644.53   7.197     28
    640.92   7.157     62
    639.45   7.140     40
    638.48   7.130     26
    637.79   7.122     27
    636.91   7.112     29
    633.30   7.072    293
    631.74   7.054    339
    630.47   7.040    351
    626.27   6.993     32
    625.20   6.981     28
    622.75   6.954     52
    188.38   2.104   1000
    183.59   2.050     59
    181.93   2.032     39

KBr disc