Isonicotinic acid(55-22-1) 13C NMR
Product NameIsonicotinic acid
CAS55-22-1
Molecular FormulaC6H5NO2
Molecular Weight123.11
InChIInChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
InChIKey TWBYWOBDOCUKOW-UHFFFAOYSA-N
SmilesC1=NC=CC(C(O)=O)=C1
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MassMS-NW-2303 isonicotinic acid C6H5NO2 (Mass of molecular ion: 123)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
17.0 2.4 18.0 11.8 26.0 2.9 27.0 1.4 28.0 1.1 37.0 1.9 38.0 2.2 39.0 6.2 40.0 1.3 44.0 2.7 45.0 4.4 49.0 3.2 50.0 18.9 51.0 37.7 52.0 19.6 53.0 3.1 66.0 1.1 67.0 1.5 68.0 1.3 75.0 1.5 76.0 1.8 77.0 4.6 78.0 40.9 79.0 5.1 94.0 2.3 95.0 1.2 105.0 9.6 106.0 34.8 107.0 2.7 123.0 100.0 124.0 7.0
400 MHz in DMSO-d6
400 MHz in CDCl3
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1H NMR 399.65 MHz C6 H5 N O2 saturated in DMSO-d6 isonicotinic acid 
Assign. Shift(ppm)
A 14. B 8.794 C 7.829
Hz ppm Int.3517.88 8.803 567 3516.39 8.799 404 3513.18 8.791 442 3511.90 8.788 583 3502.50 8.764 23 3131.97 7.837 1000 3130.47 7.834 577 3127.69 7.827 608 3125.98 7.822 995
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1H NMR 399.65 MHz C6 H5 N O2 saturated in CDCl3 isonicotinic acid Assign. Shift(ppm)
A 11. B 9.243 C 8.581 HSP-43-789 IN DMSO-D6
Hz ppm Int.4214.11 10.545 43 3703.26 9.267 36 3702.71 9.265 38 3697.40 9.252 857 3690.99 9.236 919 3685.68 9.223 62 3685.13 9.221 52 3684.58 9.220 50 3684.21 9.219 43 3683.66 9.218 38 3683.11 9.216 33 3682.56 9.215 33 3437.49 8.602 38 3436.94 8.600 45 3432.91 8.590 1000 3426.50 8.574 995 3421.55 8.562 55 3420.82 8.560 45 3420.45 8.559 43 3419.54 8.557 36
in DMSO-d6
KBr disc
nujol mull
