Hippuric acid(495-69-2) Raman
Product NameHippuric acid
CAS495-69-2
Molecular FormulaC9H9NO3
Molecular Weight179.17
InChIInChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
InChIKey QIAFMBKCNZACKA-UHFFFAOYSA-N
SmilesC(O)(=O)CNC(=O)C1=CC=CC=C1
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MassMS-NW-0356 hippuric acid C9H9NO3 (Mass of molecular ion: 179)
Source Temperature: 160 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 1.6 27.0 1.1 28.0 1.5 30.0 1.1 39.0 1.1 50.0 5.3 51.0 15.7 52.0 1.2 74.0 1.8 75.0 1.4 76.0 2.8 77.0 49.1 78.0 3.7 105.0 100.0 106.0 8.0 117.0 1.3 134.0 13.0 135.0 22.3 136.0 2.0 161.0 3.2 179.0 4.4
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C9 H9 N O3 0.038 g : 0.5 ml DMSO-d6 hippuric acid 
Assign. Shift(ppm)
A 8.82 B 7.89 C 7.67 to 7.34 D 5. E 3.962 J(A,D)=5.8HZ. COOH PEAK MAY CONTAIN H2O SIGNAL IN THE SOLVENT.
Hz ppm Int.796.09 8.889 102 793.85 8.864 68 793.26 8.858 67 790.14 8.823 205 786.43 8.782 67 784.38 8.759 106 712.60 7.957 391 710.64 7.935 474 708.98 7.917 158 707.42 7.899 326 706.64 7.891 299 705.86 7.882 403 702.83 7.848 711 700.88 7.826 129 679.98 7.593 113 678.42 7.576 218 677.44 7.565 168 675.59 7.544 990 673.73 7.523 975 670.61 7.488 409 669.24 7.473 325 668.36 7.463 471 665.33 7.429 97 663.77 7.412 130 659.38 7.363 48 357.91 3.997 1000 354.69 3.961 118 352.05 3.931 981
DMSO-d6
KBr disc
nujol mull
4880 A,150M,powder
