m-Toluic acid(99-04-7) IR2
Product Namem-Toluic acid
CAS99-04-7
Molecular FormulaC8H8O2
Molecular Weight136.15
InChIInChI=1S/C8H8O2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey GPSDUZXPYCFOSQ-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=CC(C)=C1
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MassMS-NW-1560 m-toluic acid C8H8O2 (Mass of molecular ion: 136)
Source Temperature: 240 °C Sample Temperature: 170 °C Reservoir, 75 eV
27.0 2.2 37.0 1.4 38.0 2.9 39.0 14.5 40.0 1.3 41.0 2.6 43.0 1.6 45.0 2.9 45.5 1.4 50.0 4.8 51.0 6.7 52.0 1.7 53.0 1.5 59.0 1.8 61.0 1.7 62.0 4.3 63.0 10.3 64.0 2.6 65.0 19.2 66.0 1.4 74.0 1.4 75.0 1.1 77.0 4.5 79.0 1.8 86.0 1.1 89.0 7.5 90.0 8.0 91.0 100.0 92.0 19.1 93.0 1.3 105.0 1.2 107.0 2.1 118.0 4.0 119.0 42.0 120.0 4.0 135.0 5.1 136.0 74.6 137.0 6.4
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C8 H8 O2 0.042 g : 0.5 ml CDCl3 m-toluic acid 
Assign. Shift(ppm)
A 12.45 B 7.94 C 7.92 D 7.40 E 7.32 F 2.411
Hz ppm Int.1114.94 12.450 97 713.42 7.966 100 712.73 7.959 111 711.28 7.942 222 710.60 7.935 234 709.06 7.918 166 708.46 7.911 162 706.92 7.894 77 706.32 7.887 91 705.81 7.881 83 704.61 7.868 47 667.19 7.450 23 666.67 7.444 23 663.00 7.403 310 662.49 7.398 310 660.86 7.379 104 659.50 7.364 139 656.08 7.326 176 648.39 7.240 44 215.93 2.412 1000
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1H NMR 399.65 MHz C8 H8 O2 0.041 g : 0.5 ml CDCl3 m-toluic acid Assign. Shift(ppm)
A 12.7 B 7.94 C 7.93 D 7.410 E 7.356 F 2.410
Hz ppm Int.3172.26 7.938 344 3171.71 7.937 357 3164.20 7.918 138 2966.75 7.424 86 2966.20 7.422 86 2965.47 7.421 69 2958.87 7.404 156 2946.23 7.373 137 2945.13 7.370 106 2938.36 7.353 163 2931.58 7.336 43 2930.30 7.333 79 963.27 2.411 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
