p-Toluic acid(99-94-5) MS
Product Namep-Toluic acid
CAS99-94-5
Molecular FormulaC8H8O2
Molecular Weight136.15
InChIInChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey LPNBBFKOUUSUDB-UHFFFAOYSA-N
SmilesC(O)(=O)C1=CC=C(C)C=C1
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MassMS-NW-1535 p-toluic acid C8H8O2 (Mass of molecular ion: 136)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
27.0 2.9 28.0 2.3 37.0 1.5 38.0 3.4 39.0 15.9 40.0 1.6 41.0 3.2 43.0 1.8 45.0 3.2 45.5 1.7 50.0 6.1 51.0 7.6 52.0 1.7 53.0 1.7 59.0 2.5 61.0 1.9 62.0 4.9 63.0 11.7 64.0 2.9 65.0 21.9 66.0 1.5 74.0 1.6 75.0 1.2 77.0 4.4 79.0 1.2 86.0 1.2 89.0 7.8 90.0 6.5 91.0 100.0 92.0 17.9 93.0 1.1 107.0 4.6 108.0 1.1 118.0 1.9 119.0 61.6 120.0 5.7 135.0 2.0 136.0 75.7 137.0 6.9
90 MHz in DMSO-d6
in DMSO_d6
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1H NMR 89.56 MHz C8 H8 O2 0.044 g : 0.5 ml DMSO-d6 p-toluic acid 
Assign. Shift(ppm)
A 12.77 B 7.865 C 7.306 D 2.375
Hz ppm Int.1143.74 12.771 72 710.94 7.939 44 709.14 7.919 314 707.52 7.900 112 702.73 7.847 120 701.03 7.828 445 699.32 7.809 76 658.39 7.352 300 657.79 7.345 334 649.84 7.256 260 649.24 7.250 204 212.77 2.376 1000
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1HNMR (400 MHz, DMSO) δ 12.80(s, 1H), 7.84 (d, J = 6.48 Hz, 2H), 7.29 (d, J = 7.88 Hz, 2H) 2.36 (s, 3H);
in DMSO_d6
in DMSO-d6
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13C NMR (100MHz, DMSO) δ 167.80, 143.46, 129.80, 129.55, 128.52, 21.55, 126.75.
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KBr disc
nujol mull
4880 A,200 M,powder
