7134-04-5

鄰甲酚磺酸(7134-04-5)紅外圖譜(IR3)

產(chǎn)品名稱:鄰甲酚磺酸

CAS:7134-04-5

分子式:C7H8O4S

分子量: 188.2

InChI:InChI=1S/C7H8O4S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4,8H,1H3,(H,9,10,11)

InChIKey: YCOXCINCKKAZMJ-UHFFFAOYSA-N

Smiles:S(=O)(=O)(O)C1C=CC(O)=C(C)C=1

Mass

MS-IW-3690          
4-hydroxy-3-methylbenzenesulfonic acid
C7H8O4S             (Mass of molecular ion:    188)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.9
      18.0       8.9
      27.0       4.1
      28.0       1.4
      38.0       2.3
      39.0      10.5
      40.0       1.2
      41.0       3.5
      43.0       1.9
      48.0       4.9
      50.0       6.1
      51.0      14.0
      52.0       8.1
      53.0       8.8
      54.0       1.4
      55.0       4.4
      62.0       2.3
      63.0       5.6
      64.0       5.3
      65.0       3.8
      66.0       2.3
      67.0       8.2
      69.0       1.1
      74.0       2.1
      75.0       1.4
      76.0       1.5
      77.0      37.6
      78.0      19.7
      79.0      15.5
      80.0      12.4
      81.0       2.1
      89.0       2.9
      90.0       4.4
      91.0       1.6
      94.0       3.8
      95.0       7.1
      98.0       1.0
     105.0      13.1
     106.0       6.3
     107.0      66.4
     108.0      25.9
     109.0       2.5
     123.0      33.7
     124.0       8.7
     155.0       1.1
     170.0       9.9
     171.0      10.5
     172.0       1.4
     187.0       5.1
     188.0     100.0
     189.0       9.1
     190.0       5.5
     278.0       2.4

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₈ O₄ S	0.041 g : 0.5 ml DMSO-d₆
4-hydroxy-3-methylbenzenesulfonic acid

    Assign.     Shift(ppm)

      A             7.9
      B             7.377
      C             7.313
      D             6.768
      E             2.125

     Hz     ppm     Int.

   3149.11   7.880     35
   2949.37   7.380    181
   2947.85   7.377    199
   2947.24   7.375    203
   2927.70   7.326    113
   2925.57   7.321     97
   2919.46   7.306    122
   2917.79   7.301    103
   2917.18   7.300    111
   2709.20   6.779    223
   2700.96   6.759    213
    849.30   2.126   1000
    842.59   2.109     34

in DMSO-d6