Pyridine-2,6-dicarboxylic acid(499-83-2) IR2
Product NamePyridine-2,6-dicarboxylic acid
CAS499-83-2
Molecular FormulaC7H5NO4
Molecular Weight167.12
InChIInChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
InChIKey WJJMNDUMQPNECX-UHFFFAOYSA-N
SmilesC1(C(O)=O)=NC(C(O)=O)=CC=C1
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MassMS-NW-0465 2,6-pyridinedicarboxylic acid C7H5NO4 (Mass of molecular ion: 167)
Source Temperature: 160 °C Sample Temperature: 130 °C Direct, 75 eV
18.0 4.5 26.0 2.9 27.0 4.6 28.0 3.2 29.0 1.1 37.0 1.7 38.0 3.0 38.5 1.3 39.0 7.3 40.0 1.2 41.0 2.8 43.0 2.8 44.0 2.4 45.0 11.7 49.0 2.7 50.0 16.2 51.0 26.0 52.0 13.5 52.5 1.2 53.0 3.8 55.0 2.8 56.0 1.0 57.0 2.9 60.0 2.2 65.0 1.3 66.0 4.8 67.0 1.6 68.0 1.2 69.0 3.4 70.0 1.2 71.0 1.6 73.0 2.6 75.0 3.9 76.0 8.1 77.0 63.7 78.0 17.7 79.0 3.5 81.0 1.7 83.0 1.8 85.0 1.1 93.0 1.1 94.0 6.7 95.0 1.1 97.0 1.5 104.0 1.3 105.0 77.0 106.0 5.9 122.0 8.8 123.0 100.0 124.0 7.2 129.0 1.3 150.0 1.6
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C7 H5 N O4 0.038 g : 0.5 ml DMSO-d6 2,6-pyridinedicarboxylic acid 
Assign. Shift(ppm)
A 8.291 B 8.238
Hz ppm Int.3319.34 8.306 351 3317.38 8.301 455 3310.79 8.285 1000 3297.85 8.252 417 3291.63 8.237 269 3288.94 8.230 190 3282.71 8.214 133
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1H NMR 89.56 MHz C7 H5 N O4 0.045 g : 0.5 ml DMSO-d6 2,6-pyridinedicarboxylic acid Assign. Shift(ppm)
A 13.1 B 8.28 C 8.23 B AND C WERE CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.1185.30 13.235 24 750.68 8.382 26 743.26 8.300 204 740.33 8.267 1000 736.76 8.227 162
in DMSO-d6
KBr disc
nujol mull
