1,4-Phenylenediacetic acid(7325-46-4) IR2
Product Name1,4-Phenylenediacetic acid
CAS7325-46-4
Molecular FormulaC10H10O4
Molecular Weight194.18
InChIInChI=1S/C10H10O4/c11-9(12)5-7-1-2-8(4-3-7)6-10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
InChIKey SLWIPPZWFZGHEU-UHFFFAOYSA-N
SmilesC1(CC(O)=O)=CC=C(CC(O)=O)C=C1
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MassMS-NW-6874 p-phenylenediacetic acid C10H10O4 (Mass of molecular ion: 194)
Source Temperature: 210 °C Sample Temperature: 160 °C Direct, 75 eV
18.0 2.2 27.0 4.2 28.0 1.6 38.0 1.1 39.0 5.4 45.0 5.0 50.0 3.6 51.0 8.8 52.0 3.5 53.0 2.4 62.0 1.4 63.0 3.9 65.0 3.1 74.0 1.4 75.0 1.3 76.0 1.6 77.0 19.8 78.0 8.8 79.0 10.9 89.0 1.4 91.0 13.4 92.0 1.5 102.0 2.3 103.0 12.9 104.0 30.5 105.0 34.7 106.0 3.4 107.0 34.2 108.0 2.7 131.0 5.3 147.0 1.1 148.0 1.0 149.0 100.0 150.0 11.6 151.0 1.1 194.0 56.2 195.0 6.5
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C10 H10 O4 0.046 g : 0.5 ml DMSO-d6 p-phenylenediacetic acid 
Assign. Shift(ppm)
A 12. B 7.191 C 3.533
Hz ppm Int.644.24 7.194 1000 639.16 7.137 96 631.74 7.054 29 629.39 7.028 22 316.50 3.534 792
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1H NMR 399.65 MHz C10 H10 O4 0.038 g : 0.5 ml DMSO-d6 p-phenylenediacetic acid Assign. Shift(ppm)
A 12.4 B 7.192 C 3.536
Hz ppm Int.2874.43 7.193 1000 1413.31 3.537 752
in DMSO-d6
KBr disc
nujol mull
