5-Nitroisoquinoline(607-32-9) IR1
Product Name5-Nitroisoquinoline
CAS607-32-9
Molecular FormulaC9H6N2O2
Molecular Weight174.16
InChIInChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
InChIKey PYGMPFQCCWBTJQ-UHFFFAOYSA-N
SmilesC1C2=C(C([N+]([O-])=O)=CC=C2)C=CN=1
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MassMS-NW-6732 5-nitroisoquinoline C9H6N2O2 (Mass of molecular ion: 174)
Source Temperature: 160 °C Sample Temperature: 190 °C Reservoir, 75 eV
16.0 1.4 17.0 1.4 18.0 2.3 26.0 5.4 27.0 4.3 28.0 6.4 29.0 1.2 30.0 28.6 36.0 1.5 37.0 12.6 38.0 15.6 39.0 16.3 40.0 2.6 41.0 1.2 46.0 6.1 48.0 1.2 49.0 8.4 49.5 1.1 50.0 40.0 51.0 55.0 52.0 8.1 53.0 1.5 60.0 2.5 61.0 16.1 62.0 29.0 63.0 40.8 64.0 7.2 65.0 3.1 72.0 1.0 73.0 8.2 74.0 66.0 75.0 99.0 76.0 19.2 77.0 26.4 78.0 4.5 81.0 5.7 84.0 1.0 85.0 3.3 86.0 6.2 87.0 7.6 88.0 7.9 89.0 61.2 90.0 10.3 91.0 36.1 92.0 4.5 97.0 2.9 98.0 14.6 99.0 10.1 100.0 14.2 101.0 69.7 102.0 14.3 103.0 11.8 104.0 2.2 114.0 2.4 115.0 3.3 116.0 100.0 117.0 14.6 118.0 6.9 119.0 7.6 126.0 1.1 127.0 7.7 128.0 38.5 129.0 6.6 130.0 2.8 144.0 8.5 145.0 2.9 146.0 1.5 147.0 7.7 158.0 1.2 173.0 1.5 174.0 36.6 175.0 4.4
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C9 H6 N2 O2 10 % in CDCl3 5-nitroisoquinoline 
Parameter ppm Hz
D(A) 9.39 D(B) 8.75 D(C) 8.46 D(D) 8.59 D(E) 7.72 D(F) 8.36 J(B,C) 5.8 J(B,D) 0.0 J(B,E) 0.0 J(B,F) 0.0 J(C,D) 0.0 J(C,E) 0.0 J(C,F) 0.8 J(D,E) 8.5 J(D,F) 1.8 J(E,F) 8.5 ARMAREGO,W.L.F. & BATTERHAM,T.J. J.CHEM.SOC. B 1966 750
Hz ppm Int.2817.01 9.390 1000 2627.99 8.760 469 2622.21 8.741 535 2582.23 8.607 247 2580.44 8.601 259 2573.74 8.579 263 2571.95 8.573 277 2541.18 8.471 313 2540.44 8.468 324 2535.39 8.451 274 2534.64 8.449 285 2513.62 8.379 157 2512.85 8.376 161 2511.83 8.373 162 2511.07 8.370 145 2505.11 8.350 172 2504.35 8.348 179 2503.32 8.344 175 2502.58 8.342 157 2324.33 7.748 271 2315.85 7.719 500 2307.36 7.691 232
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1H NMR 89.56 MHz C9 H6 N2 O2 0.044 g : 0.5 ml CDCl3 5-nitroisoquinoline Assign. Shift(ppm)
A 9.40 B 8.759 C 8.56 D 8.51 E 8.314 F 7.747
Hz ppm Int.841.31 9.394 249 788.44 8.804 193 782.31 8.736 304 772.13 8.622 410 770.81 8.607 462 764.38 8.535 692 763.19 8.522 1000 757.06 8.454 284 750.19 8.377 241 749.00 8.364 322 748.06 8.353 193 741.81 8.283 313 740.88 8.273 424 739.88 8.262 250 700.50 7.822 563 692.75 7.736 610 684.69 7.646 340
in CDCl3
KBr disc
nujol mull
