Luminol(521-31-3) IR1
Molecular FormulaC8H7N3O2
Molecular Weight177.16
InChIInChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)
InChIKey HWYHZTIRURJOHG-UHFFFAOYSA-N
SmilesC1(=O)C2=C(C(N)=CC=C2)C(=O)NN1
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MassMS-NW-8505 5-amino-2,3-dihydro-1,4-phthalazinedione C8H7N3O2 (Mass of molecular ion: 177)
Source Temperature: 240 °C Sample Temperature: 280 °C Direct, 75 eV
27.0 1.3 28.0 7.7 29.0 1.3 37.0 1.5 38.0 2.7 39.0 6.2 40.0 1.2 41.0 3.0 43.0 1.1 44.0 2.7 45.5 2.2 48.0 3.6 50.0 2.2 51.0 3.0 52.0 5.3 53.0 1.6 60.0 1.3 61.0 1.3 62.0 2.7 63.0 6.6 64.0 10.8 65.0 16.6 66.0 3.3 73.5 1.3 74.0 1.1 75.0 4.6 76.0 3.0 77.0 2.6 78.0 1.7 79.0 1.4 88.5 1.0 89.0 1.3 90.0 3.9 91.0 41.6 92.0 13.8 93.0 2.9 103.0 2.5 104.0 3.6 105.0 2.4 106.0 1.2 116.0 1.4 117.0 1.8 118.0 1.2 119.0 58.6 120.0 9.5 133.0 1.3 143.0 1.3 147.0 3.1 148.0 2.0 162.0 3.2 177.0 100.0 178.0 10.1 179.0 1.0
400 MHz in DMSO-d6
90 MHz in DMSO-d6
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1H NMR 399.65 MHz C8 H7 N3 O2 0.038 g : 0.5 ml DMSO-d6 5-amino-2,3-dihydro-1,4-phthalazinedione 
Assign. Shift(ppm)
A 11.2 B 7.490 C 7.36 D 6.999 E 6.939
Hz ppm Int.4484.46 11.221 86 3005.76 7.521 63 3002.10 7.512 590 2998.07 7.502 105 2994.04 7.492 1000 2990.56 7.483 118 2986.35 7.473 718 2983.05 7.465 95 2939.46 7.356 191 2801.35 7.010 749 2800.43 7.008 931 2797.14 6.999 99 2793.84 6.991 792 2792.92 6.989 855 2781.20 6.960 94 2777.90 6.951 756 2776.99 6.949 832 2769.84 6.931 739 2768.74 6.928 771
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1H NMR 89.56 MHz C8 H7 N3 O2 0.041 g : 0.5 ml DMSO-d6 5-amino-2,3-dihydro-1,4-phthalazinedione Assign. Shift(ppm)
A 7.479 B 7.00 C 6.95 D 6.42
Hz ppm Int.679.06 7.583 341 671.25 7.495 628 663.31 7.407 618 631.31 7.050 375 630.19 7.037 759 628.31 7.016 86 627.50 7.007 91 625.75 6.987 638 624.56 6.974 473 623.63 6.964 519 622.44 6.950 475 619.38 6.916 84 617.69 6.897 485 616.50 6.884 387 575.00 6.421 1000
DMSO-d6
KBr disc
nujol mull
