1,8-Dinitronaphthalene(602-38-0) MS
Product Name1,8-Dinitronaphthalene
CAS602-38-0
Molecular FormulaC10H6N2O4
Molecular Weight218.17
InChIInChI=1S/C10H6N2O4/c13-11(14)8-5-1-3-7-4-2-6-9(10(7)8)12(15)16/h1-6H
InChIKey AVCSMMMOCOTIHF-UHFFFAOYSA-N
SmilesC1([N+]([O-])=O)=C2C(C=CC=C2[N+]([O-])=O)=CC=C1
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MassMS-NW-0229 1,8-dinitronaphthalene C10H6N2O4 (Mass of molecular ion: 218)
Source Temperature: 180 °C Sample Temperature: 0 °C Direct, 75 eV
30.0 5.2 38.0 1.2 39.0 3.4 50.0 6.7 51.0 5.2 52.0 1.2 61.0 1.8 62.0 6.7 63.0 11.9 64.0 4.1 74.0 11.3 75.0 11.8 76.0 8.0 77.0 3.1 86.0 3.7 87.0 6.5 88.0 15.5 89.0 6.2 90.0 1.6 98.0 4.1 99.0 4.0 100.0 3.6 101.0 4.7 102.0 8.6 103.0 1.0 104.0 1.9 113.0 20.7 114.0 100.0 115.0 10.8 116.0 11.7 117.0 1.6 119.0 3.5 122.0 1.0 125.0 1.3 126.0 11.8 127.0 2.7 128.0 1.8 129.0 1.0 130.0 2.9 132.0 1.7 142.0 21.4 143.0 2.5 144.0 2.6 158.0 2.0 172.0 73.8 173.0 9.3 218.0 23.9 219.0 2.7
400 MHz in DMSO-d6
90 MHz in CDCl3
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1H NMR 399.65 MHz C10 H6 N2 O4 0.038 g : 0.5 ml DMSO-d6 1,8-dinitronaphthalene 
Assign. Shift(ppm)
A 8.586 B 8.504 C 7.940
Hz ppm Int.3441.93 8.613 22 3436.43 8.599 717 3435.36 8.596 800 3431.85 8.588 51 3427.89 8.578 823 3426.82 8.575 814 3403.32 8.516 841 3402.25 8.514 752 3395.84 8.498 834 3394.62 8.494 879 3181.15 7.960 721 3173.52 7.941 970 3172.91 7.940 1000 3165.44 7.921 628
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1H NMR 89.56 MHz C10 H6 N2 O4 0.042 g : 0.5 ml DMSO-d6 1,8-dinitronaphthalene Assign. Shift(ppm)
A 8.57 B 8.50 C 7.938
Hz ppm Int.773.25 8.634 359 772.06 8.621 433 767.94 8.575 40 767.56 8.571 40 764.94 8.542 849 763.81 8.529 1000 757.31 8.456 654 756.13 8.443 474 717.56 8.013 564 709.69 7.925 690 706.31 7.887 28 705.75 7.881 26 701.75 7.836 320
DMSO-d6
KBr disc
nujol mull
