4-甲硫基苯甲酸

产品名称 4-甲硫基苯甲酸

CAS号13205-48-6

分子式C8H8O2S

分子量168.21

¹³CNMR

Mass

MS-IW-0570          
p-(methylthio)benzoic acid
C8H8O2S             (Mass of molecular ion:    168)

   Source Temperature: 180 °C
   Sample Temperature: 110 °C
   Direct, 75 eV

      18.0       2.1
      39.0       3.3
      45.0      15.5
      46.0       1.9
      47.0       2.0
      50.0       4.1
      51.0       3.3
      53.0       1.3
      58.0       1.5
      63.0       3.7
      65.0       5.2
      69.0       4.7
      70.0       2.6
      74.0       1.9
      75.0       2.3
      76.0       1.9
      77.0       5.2
      78.0       1.3
      79.0       5.3
      81.0       1.2
      82.0       2.4
      91.0       1.3
      97.0       1.7
     105.0       3.8
     107.0       2.1
     108.0       5.8
     109.0       2.4
     121.0       1.6
     122.0       1.8
     123.0      12.6
     124.0       1.2
     125.0       5.1
     135.0       5.6
     136.0       1.2
     137.0       1.2
     151.0      41.7
     152.0       4.1
     153.0       4.2
     168.0     100.0
     169.0       9.8
     170.0       5.3

in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₈ O₂ S	0.038 g : 0.5 ml DMSO-d₆
p-(methylthio)benzoic acid

    Assign.     Shift(ppm)

      A            12.9
      B             7.880
      C             7.355
      D             2.534

     Hz     ppm     Int.

   1151.07  12.853     27
    712.70   7.958     35
    710.74   7.936    172
    708.79   7.915     63
    704.00   7.861     80
    702.05   7.839    240
    700.10   7.818     44
    664.45   7.420     48
    662.40   7.397    233
    660.45   7.375     72
    655.66   7.321     64
    653.71   7.300    162
    651.66   7.277     28
    227.05   2.536   1000

in DMSO-d6

KBr disc

nujol mull

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