5-Nitrobenzimidazole(94-52-0) MS
Product Name5-Nitrobenzimidazole
CAS94-52-0
Molecular FormulaC7H5N3O2
Molecular Weight163.13
InChIInChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
InChIKey XPAZGLFMMUODDK-UHFFFAOYSA-N
SmilesC1NC2=CC([N+]([O-])=O)=CC=C2N=1
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MassMS-NW-2650 5-nitrobenzimidazole C7H5N3O2 (Mass of molecular ion: 163)
Source Temperature: 230 °C Sample Temperature: 130 °C Direct, 75 eV
17.0 2.3 18.0 11.4 27.0 1.3 28.0 5.6 30.0 4.2 37.0 2.5 38.0 4.1 39.0 7.3 40.0 1.0 50.0 2.1 51.0 4.0 52.0 7.6 61.0 3.0 62.0 9.8 63.0 32.3 64.0 5.9 65.0 1.7 76.0 1.2 77.0 2.3 78.0 5.2 79.0 1.0 80.0 1.4 88.0 2.2 89.0 4.1 90.0 55.5 91.0 4.0 105.0 13.5 106.0 2.5 116.0 3.2 117.0 54.5 118.0 4.9 133.0 25.8 134.0 2.3 147.0 2.2 163.0 100.0 164.0 9.2
90 MHz in DMSO-d6
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1H NMR 89.56 MHz C7 H5 N3 O2 0.039 g : 0.5 ml DMSO-d6 5-nitrobenzimidazole 
Assign. Shift(ppm)
A 13.1 B 8.586 C 8.538 D 8.132 E 7.801 J(C,D)=2.2HZ J(C,E)=0.4HZ J(D,E)=8.9HZ
Hz ppm Int.1173.13 13.099 45 769.04 8.587 1000 766.14 8.555 526 765.71 8.550 536 763.92 8.530 575 758.96 8.475 36 758.36 8.468 33 735.12 8.209 298 732.81 8.183 251 729.57 8.147 30 728.63 8.136 39 726.15 8.108 490 724.01 8.085 452 702.22 7.841 624 701.79 7.836 618 698.55 7.800 37 697.69 7.791 34 696.58 7.778 33 695.73 7.769 34 693.33 7.742 370 692.91 7.737 360
KBr disc
nujol mull
4880 A,200 M,powder
