o-Cresolsulfonic acid(7134-04-5) IR2
Product Nameo-Cresolsulfonic acid
CAS7134-04-5
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
-
MassMS-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
KBr disc
liquid film
nujol mull
