Isophthalic acid(121-91-5) ESR
Product NameIsophthalic acid
CAS121-91-5
Molecular FormulaC8H6O4
Molecular Weight166.13
InChIInChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKey QQVIHTHCMHWDBS-UHFFFAOYSA-N
SmilesC1(C(O)=O)=CC=CC(C(O)=O)=C1
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MassMS-NW-8142 isophthalic acid C8H6O4 (Mass of molecular ion: 166)
Source Temperature: 150 °C Sample Temperature: 170 °C Direct, 75 eV
18.0 1.9 27.0 1.4 28.0 1.5 37.0 1.5 38.0 2.8 39.0 10.3 44.0 1.3 45.0 3.6 50.0 12.6 51.0 9.9 52.0 2.8 53.0 2.4 63.0 1.7 64.0 1.3 65.0 35.2 66.0 3.6 73.0 1.1 74.0 6.5 75.0 8.2 76.0 9.1 77.0 7.2 78.0 1.0 92.0 1.4 93.0 5.3 103.0 2.2 104.0 1.3 105.0 2.6 121.0 33.8 122.0 3.2 138.0 1.0 149.0 100.0 150.0 9.0 166.0 83.3 167.0 7.7 168.0 1.1
90 MHz in DMSO-d6
400 MHz in DMSO-d6
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1H NMR 89.56 MHz C8 H6 O4 0.049 g : 0.5 ml DMSO-d6 isophthalic acid 
Assign. Shift(ppm)
A 13. B 8.551 C 8.212 D 7.683
Hz ppm Int.1184.16 13.222 108 767.50 8.570 384 766.22 8.556 786 764.51 8.537 558 741.27 8.277 595 740.67 8.271 693 739.65 8.259 544 738.88 8.251 563 733.41 8.190 936 731.62 8.170 1000 695.13 7.762 464 692.14 7.729 30 691.37 7.720 30 688.04 7.683 398 687.52 7.677 419 686.84 7.670 394 679.75 7.590 261 679.32 7.586 245
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1H NMR 399.65 MHz C8 H6 O4 0.037 g : 0.5 ml DMSO-d6 isophthalic acid Assign. Shift(ppm)
A 13.3 B 8.545 C 8.218 D 7.684
Hz ppm Int.5322.82 13.319 110 3416.97 8.550 417 3415.69 8.547 685 3415.14 8.546 664 3413.86 8.543 406 3289.49 8.231 965 3287.66 8.227 914 3281.61 8.212 974 3279.96 8.208 1000 3079.03 7.705 322 3078.66 7.704 310 3074.63 7.694 37 3070.97 7.685 579 3067.49 7.676 31 3066.94 7.675 29 3063.46 7.666 277 3063.09 7.665 285
in DMSO-d6
KBr disc
nujol mull
TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, RT
TI(III) COMPLEX IN C6H6/C6H5(CH3), Q-BAND, 77K
TI(III) COMPLEX IN C6H6/C6H5(CH3), X-BAND, 77K
