1074-36-8

4-巰基苯甲酸(1074-36-8)紅外圖譜(IR2)

產(chǎn)品名稱:4-巰基苯甲酸

CAS:1074-36-8

分子式:C7H6O2S

分子量: 154.19

InChI:InChI=1S/C7H6O2S/c8-7(9)5-1-3-6(10)4-2-5/h1-4,10H,(H,8,9)

InChIKey: LMJXSOYPAOSIPZ-UHFFFAOYSA-N

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

Mass

MS-KW-0184          
p-mercaptobenzoic acid
C7H6O2S             (Mass of molecular ion:    154)

   Source Temperature: 230 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      18.0       2.4
      28.0       7.1
      32.0       1.9
      37.0       1.2
      38.0       1.9
      39.0       6.3
      45.0       6.5
      50.0       4.7
      51.0       3.6
      53.0       2.7
      54.0       2.8
      54.5       2.9
      57.0       1.3
      58.0       2.6
      61.0       1.3
      62.0       2.2
      63.0       9.9
      64.0       1.3
      65.0      15.0
      66.0      10.0
      68.5       1.7
      69.0       8.5
      71.0       1.0
      74.0       2.7
      75.0       2.0
      76.0       1.4
      77.0       2.8
      81.0       2.2
      82.0       3.4
      83.0       1.0
      84.0       3.1
      97.0       2.3
     105.0       1.5
     107.0       1.2
     108.0       7.4
     109.0      34.7
     110.0      15.4
     111.0       2.8
     125.0       2.5
     126.0       1.5
     136.0       5.5
     137.0      61.2
     138.0       5.6
     139.0       3.2
     153.0       4.9
     154.0     100.0
     155.0       8.9
     156.0       5.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₆ O₂ S	0.039 g : 0.5 ml DMSO-d₆
p-mercaptobenzoic acid

    Assign.     Shift(ppm)

      A             7.974
      B             7.657

     Hz     ppm     Int.

   3202.27   8.013     24
   3201.78   8.012     24
   3193.24   7.991    200
   3191.28   7.986    871
   3189.33   7.981    326
   3184.45   7.969    379
   3182.62   7.964    950
   3180.54   7.959    169
   3074.95   7.695     25
   3074.71   7.694     25
   3066.04   7.672    228
   3064.09   7.667   1000
   3062.13   7.663    338
   3057.37   7.651    350
   3055.42   7.646    827
   3053.47   7.641    141

in DMSO-d6