88-61-9

2,4-二甲基苯磺酸(88-61-9)紅外圖譜(IR2)

產(chǎn)品名稱:2,4-二甲基苯磺酸

CAS:88-61-9

分子式:C8H10O3S

分子量: 186.23

InChI:InChI=1S/C8H10O3S/c1-6-3-4-8(7(2)5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

InChIKey: CHZLVSBMXZSPNN-UHFFFAOYSA-N

Smiles:C1(S(O)(=O)=O)=CC=C(C)C=C1C

Mass

MS-NW-0216          
m-xylene-4-sulfonic acid
C8H10O3S 2H2O       (Mass of molecular ion:    186)

   Source Temperature: 180 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      17.0       2.0
      18.0       9.8
      27.0       5.8
      38.0       1.4
      39.0      11.1
      40.0       1.1
      41.0       2.5
      44.5       1.0
      50.0       4.2
      51.0      11.9
      52.0       4.1
      53.0       4.9
      61.5       2.2
      63.0       8.7
      64.0       2.1
      65.0       6.1
      74.0       1.8
      75.0       1.7
      76.0       1.9
      77.0      30.6
      78.0      26.4
      78.0       2.6
      79.0      13.5
      79.0       1.3
      89.0       3.3
      90.0       1.0
      91.0       7.3
      91.0       1.2
      92.0       1.9
      93.0       1.6
     102.0       3.7
     103.0      34.0
     103.0       3.0
     104.0     100.0
     104.0      23.2
     105.0      22.5
     105.0      20.2
     106.0       2.5
     106.0       2.3
     107.0       3.4
     120.0      15.3
     120.0       3.6
     121.0      12.7
     122.0       3.7
     150.0       4.3
     151.0       7.9
     152.0       1.1
     168.0       2.8
     169.0       1.1
     186.0      78.4
     187.0       8.2
     188.0       4.1

90 MHz in D2O

400 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₈ H₁₀ O₃ S	0.057 g : 0.5 ml D₂O
m-xylene-4-sulfonic acid

    Assign.     Shift(ppm)

      A             7.768
      B             7.17
      C             7.15
      E             2.602
      F             2.312
     
     THE SOLVENT SIGNAL REMOVED.

     Hz     ppm     Int.

    700.25   7.819    125
    692.38   7.731    165
    642.06   7.170    370
    634.44   7.084     96
    233.06   2.603   1000
    207.13   2.313    946

¹H NMR	399.65 MHz
C₈ H₁₀ O₃ S	0.041 g : 0.5 ml DMSO-d₆
m-xylene-4-sulfonic acid

    Assign.     Shift(ppm)

      A             7.628
      B             6.994
      C             6.960
      D             2.495
      E             2.254

     Hz     ppm     Int.

   3052.49   7.638    198
   3044.68   7.619    210
   2795.29   6.995    196
   2786.01   6.972    103
   2785.52   6.970    104
   2778.20   6.952     91
   2777.59   6.951     94
   2777.10   6.949     91
   2776.49   6.948     87
    997.19   2.496   1000
    901.12   2.255    938

in DMSO-d6

in D2O