7134-04-5

o-Cresolsulfonic acid(7134-04-5) IR1

Product Nameo-Cresolsulfonic acid

CAS 7134-04-5

Molecular FormulaC7H8O4S

Molecular Weight188.2

InChIInChI=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

SmilesS(=O)(=O)(O)C1C=CC(O)=C(C)C=1

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o-Cresolsulfonic acid(7134-04-5) IR1
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

o-Cresolsulfonic acid(7134-04-5) IR1

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