5-Methyl-3-phenylisoxazole-4-carboxylic acid(1136-45-4) MS
Product Name5-Methyl-3-phenylisoxazole-4-carboxylic acid
CAS1136-45-4
Molecular FormulaC11H9NO3
Molecular Weight203.19
InChIInChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey PENHKTNQUJMHIR-UHFFFAOYSA-N
SmilesO1C(C)=C(C(O)=O)C(C2=CC=CC=C2)=N1
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MassMS-NW-7772 5-methyl-3-phenyl-4-isoxazolecarboxylic acid C11H9NO3 (Mass of molecular ion: 203)
Source Temperature: 170 °C Sample Temperature: 130 °C Direct, 75 eV
14.0 2.6 15.0 13.9 26.0 3.9 27.0 10.4 28.0 1.4 29.0 3.5 30.0 1.9 31.0 1.3 37.0 3.7 38.0 7.5 39.0 19.4 40.0 2.3 41.0 1.4 42.0 3.6 43.0 87.4 44.0 2.6 45.0 6.0 49.0 2.0 50.0 24.4 51.0 65.9 52.0 8.3 53.0 2.1 54.0 1.0 55.0 1.2 61.0 3.7 62.0 8.8 63.0 17.1 64.0 5.0 65.0 5.7 66.0 4.7 67.0 1.4 68.0 1.9 69.0 5.0 73.0 1.6 74.0 10.1 75.0 11.8 76.0 13.6 77.0 94.6 78.0 10.5 85.0 1.1 86.0 2.4 87.0 4.1 88.0 5.6 89.0 14.4 90.0 6.6 91.0 3.1 92.0 1.1 93.0 38.8 94.0 4.4 98.0 2.0 99.0 1.5 101.0 2.3 102.0 6.0 103.0 6.6 104.0 10.0 105.0 11.0 106.0 1.1 114.0 3.6 115.0 5.8 116.0 17.2 117.0 12.4 118.0 1.6 119.0 1.6 120.0 2.0 126.0 3.7 127.0 5.2 128.0 5.8 129.0 2.2 130.0 1.5 132.0 1.4 142.0 5.5 143.0 25.8 144.0 100.0 145.0 10.8 146.0 2.1 159.0 76.7 160.0 9.6 161.0 6.8 178.0 1.2 188.0 11.5 189.0 1.5 202.0 2.3 203.0 64.7 204.0 8.2 205.0 1.0
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C11 H9 N O3 0.04 g : 0.5 ml DMSO-d6 5-methyl-3-phenyl-4-isoxazolecarboxylic acid 
Assign. Shift(ppm)
A 13.1 B 7.7 to 7.40 C 2.701
Hz ppm Int.688.87 7.692 55 686.82 7.669 65 686.13 7.662 77 683.11 7.628 98 682.23 7.618 121 679.98 7.593 133 678.91 7.581 188 676.56 7.555 138 675.49 7.543 139 673.14 7.517 343 671.78 7.501 145 670.61 7.488 194 667.87 7.458 91 667.09 7.449 69 666.21 7.439 94 664.55 7.421 26 662.99 7.403 28 241.99 2.702 1000
in DMSO-d6
KBr disc
nujol mull
