PICOLINIC ACID N-OXIDE(824-40-8) Raman
Product NamePICOLINIC ACID N-OXIDE
CAS824-40-8
Molecular FormulaC6H5NO3
Molecular Weight139.11
InChIInChI=1S/C6H5NO3/c8-6(9)5-3-1-2-4-7(5)10/h1-4H,(H,8,9)
InChIKey FHYMLBVGNFVFBT-UHFFFAOYSA-N
SmilesC1(C(O)=O)[N+]([O-])=CC=CC=1
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MassMS-NW-6794 2-pyridinecarboxylic acid N-oxide C6H5NO3 (Mass of molecular ion: 139)
Source Temperature: 170 °C Sample Temperature: 110 °C Direct, 75 eV
17.0 2.4 18.0 10.1 26.0 3.6 27.0 7.0 28.0 5.1 29.0 1.4 30.0 2.3 37.0 4.0 38.0 8.0 39.0 19.7 40.0 2.9 41.0 1.5 44.0 6.2 45.0 4.5 49.0 2.6 50.0 8.9 51.0 27.9 52.0 12.1 53.0 2.7 61.0 3.0 62.0 3.5 63.0 6.8 64.0 1.9 66.0 2.0 75.0 1.5 76.0 2.0 77.0 1.7 78.0 100.0 79.0 12.7 95.0 64.9 96.0 4.1 139.0 27.4 140.0 2.1
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C6 H5 N O3 0.027 g : 0.5 ml CDCl3 2-pyridinecarboxylic acid N-oxide 
Assign. Shift(ppm)
A 17.9 B 8.464 C 8.409 D 7.748 E 7.685
Hz ppm Int.7158.93 17.913 49 3408.69 8.530 32 3408.20 8.528 32 3407.47 8.527 33 3406.74 8.525 32 3405.03 8.521 37 3403.56 8.517 40 3402.59 8.514 41 3402.10 8.513 42 3399.41 8.506 54 3398.93 8.505 58 3397.95 8.503 62 3397.22 8.501 68 3387.94 8.478 691 3386.23 8.473 750 3383.06 8.466 337 3380.13 8.458 755 3378.42 8.454 789 3371.09 8.436 147 3364.26 8.419 960 3357.91 8.403 1000 3348.39 8.379 62 3346.68 8.375 50 3345.70 8.372 46 3344.73 8.370 42 3343.75 8.367 40 3343.02 8.365 36 3342.29 8.364 33 3341.55 8.362 31 3122.31 7.813 30 3121.58 7.811 32 3120.12 7.808 32 3118.90 7.805 34 3118.16 7.803 37 3117.43 7.801 40 3116.70 7.799 41 3115.97 7.797 44 3114.75 7.794 48 3113.53 7.791 53 3112.30 7.788 59 3106.20 7.773 405 3105.22 7.770 428 3098.39 7.753 922 3097.66 7.751 958 3090.58 7.734 661 3089.84 7.732 661 3083.74 7.717 149 3083.25 7.715 150 3082.52 7.714 155 3078.37 7.703 510 3076.42 7.698 567 3070.31 7.683 714 3064.45 7.668 359 3062.50 7.663 323 3056.40 7.648 66 3055.91 7.647 58 3054.93 7.645 51 3053.22 7.640 43 3052.73 7.639 40 3051.76 7.637 35 3051.03 7.635 32
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1H NMR 89.56 MHz C6 H5 N O3 0.039 g : 0.5 ml DMSO-d6 2-pyridinecarboxylic acid N-oxide Assign. Shift(ppm)
A 8.75 B 8.33 C 7.99 D 7.91
Hz ppm Int.787.72 8.796 394 785.30 8.769 299 784.97 8.765 284 783.21 8.746 561 780.02 8.710 461 751.66 8.393 291 747.49 8.347 399 746.83 8.339 397 745.07 8.320 247 744.63 8.315 263 744.30 8.311 262 741.66 8.282 489 714.84 7.982 878 712.64 7.958 579 709.56 7.923 1000 705.82 7.881 712
in DMSO-d6
KBr disc
nujol mull
