3-Pyridinecarboxaldehyde (500-22-1) IR1
Product Name3-Pyridinecarboxaldehyde
CAS500-22-1
Molecular FormulaC6H5NO
Molecular Weight107.11
InChIInChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKey QJZUKDFHGGYHMC-UHFFFAOYSA-N
SmilesC1=NC=CC=C1C=O
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MassMS-NW-2726 nicotinaldehyde C6H5NO (Mass of molecular ion: 107)
Source Temperature: 270 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 5.2 27.0 3.1 28.0 3.5 29.0 5.2 37.0 2.7 38.0 3.4 39.0 4.4 49.0 3.8 50.0 19.5 51.0 45.0 52.0 28.5 53.0 5.0 62.0 1.0 63.0 1.2 75.0 1.6 76.0 1.9 77.0 1.8 78.0 74.4 79.0 7.8 106.0 50.2 107.0 100.0 108.0 7.2
parameter in DMSO-d6
90 MHz in CDCl3
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1H NMR 300 MHz C6 H5 N O 30 % in DMSO nicotinaldehyde 
Parameter ppm Hz
D(A) 9.04 D(B) 8.17 D(C) 7.50 D(D) 8.79 J(A,B) 2.1 J(A,C) 0.8 J(A,D) 0.5 J(B,C) 8.1 J(B,D) 1.8 J(C,D) 5.0 D(E) 10.14 BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.) 66, 159 (1962)
Hz ppm Int.3041.99 10.140 1000 2713.02 9.043 351 2711.04 9.037 359 2640.35 8.801 219 2638.70 8.796 227 2635.38 8.785 233 2633.73 8.779 228 2457.08 8.190 140 2455.12 8.184 237 2453.19 8.177 139 2448.97 8.163 155 2447.04 8.157 256 2445.09 8.150 147 2256.77 7.523 175 2256.14 7.520 175 2251.78 7.506 176 2251.13 7.504 178 2248.69 7.496 170 2248.04 7.493 167 2243.68 7.479 158 2243.05 7.477 157
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1H NMR 89.56 MHz C6 H5 N O 0.05 ml : 0.5 ml CDCl3 nicotinaldehyde Assign. Shift(ppm)
A 10.15 B 9.11 C 8.87 D 8.20 E 7.53
Hz ppm Int.909.38 10.154 1000 908.94 10.149 934 817.02 9.123 290 816.21 9.114 305 814.89 9.099 324 814.09 9.090 308 797.39 8.904 252 795.56 8.883 275 792.55 8.850 274 790.72 8.829 292 740.33 8.267 245 738.50 8.246 303 736.38 8.223 228 732.50 8.179 317 730.66 8.159 384 728.54 8.135 283 680.49 7.599 198 679.98 7.593 232 679.61 7.589 222 679.03 7.582 187 675.66 7.545 184 675.15 7.539 214 674.78 7.535 204 674.19 7.528 175 672.58 7.510 160 672.07 7.505 195 671.70 7.501 182 671.19 7.495 151 667.75 7.456 142 667.24 7.451 179 666.87 7.447 171 666.36 7.441 151
in CDCl3
liquid film
