1,2-Phenylenediacetic acid(7500-53-0) IR2
Product Name1,2-Phenylenediacetic acid
CAS7500-53-0
Molecular FormulaC10H10O4
Molecular Weight194.18
InChIInChI=1S/C10H10O4/c11-9(12)5-7-3-1-2-4-8(7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey MMEDJBFVJUFIDD-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=CC=C1CC(O)=O
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MassMS-NW-7354 o-phenylenediacetic acid C10H10O4 (Mass of molecular ion: 194)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
27.0 4.2 28.0 1.0 29.0 1.1 38.0 2.3 39.0 11.5 40.0 1.1 41.0 2.2 44.0 1.1 45.0 7.8 50.0 7.2 51.0 20.0 51.5 1.1 52.0 7.3 53.0 4.6 61.0 1.2 62.0 4.1 63.0 10.0 64.0 2.1 65.0 9.5 66.0 1.3 74.0 3.3 75.0 3.6 76.0 4.0 77.0 56.1 78.0 22.6 79.0 8.1 89.0 3.9 90.0 1.5 91.0 49.4 92.0 5.5 93.0 35.4 94.0 3.0 101.0 1.2 102.0 11.7 103.0 37.9 104.0 61.0 105.0 100.0 106.0 11.3 107.0 2.0 119.0 14.0 120.0 8.3 121.0 17.2 122.0 1.6 130.0 71.7 131.0 13.0 132.0 8.7 133.0 1.0 147.0 9.4 148.0 12.2 149.0 6.3 150.0 18.4 151.0 2.0 158.0 29.0 159.0 3.5 176.0 40.2 177.0 5.0 194.0 14.3 195.0 1.7
400 MHz in D2O
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1H NMR 399.65 MHz C10 H10 O4 saturated in D2O o-phenylenediacetic acid 
Assign. Shift(ppm)
A *1 7.35 B *1 7.32 C 3.758
Hz ppm Int.2942.99 7.364 76 2939.33 7.355 89 2938.35 7.353 78 2936.65 7.349 93 2934.20 7.342 204 2933.72 7.341 233 2930.54 7.333 133 2927.49 7.326 193 2926.88 7.324 193 2924.56 7.318 79 2922.85 7.314 85 2921.88 7.312 92 2917.97 7.302 71 1502.20 3.759 1000
in D2O
KBr disc
nujol mull
