1,2-Dinitrobenzene(528-29-0) IR2
Product Name1,2-Dinitrobenzene
CAS528-29-0
Molecular FormulaC6H4N2O4
Molecular Weight168.11
InChIInChI=1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H
InChIKey IZUKQUVSCNEFMJ-UHFFFAOYSA-N
SmilesC1([N+]([O-])=O)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-1692 o-dinitrobenzene C6H4N2O4 (Mass of molecular ion: 168)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
14.0 1.8 15.0 1.2 16.0 1.6 17.0 4.7 18.0 18.6 26.0 1.6 27.0 2.8 28.0 5.7 29.0 1.7 30.0 100.0 31.0 1.1 37.0 4.7 38.0 9.5 39.0 20.7 40.0 2.2 44.0 2.1 46.0 3.7 49.0 2.2 50.0 43.0 51.0 14.9 52.0 8.4 53.0 9.2 61.0 1.9 62.0 3.6 63.0 31.3 64.0 26.7 65.0 1.8 66.0 1.8 68.0 1.0 73.0 2.2 74.0 13.9 75.0 10.2 76.0 18.6 77.0 3.3 78.0 9.1 80.0 5.6 92.0 5.9 94.0 4.2 122.0 2.1 168.0 18.6 169.0 1.5
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C6 H4 N2 O4 10 wt% in acetone o-dinitrobenzene 
Parameter ppm Hz
D(A) 8.158 D(B) 8.006 J(A,A') 0.34 J(A,B) 8.12 J(A,B') 1.32 J(A',B) 1.32 J(A',B') 8.12 J(B,B') 7.73 CASTELLANO,S. & KOSTELNIK,R. TETRAHEDRON LETT. 1967, 5211
Hz ppm Int.2457.05 8.190 52 2456.35 8.188 59 2452.50 8.175 682 2449.05 8.163 752 2446.49 8.155 651 2443.04 8.143 1000 2438.86 8.130 156 2410.35 8.034 155 2406.16 8.021 998 2402.71 8.009 653 2400.16 8.001 752 2396.70 7.989 684 2392.85 7.976 59 2392.15 7.974 52
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1H NMR 89.56 MHz C6 H4 N2 O4 0.049 g : 0.5 ml CDCl3 o-dinitrobenzene Assign. Shift(ppm)
A 7.94 B 7.81 CONFIRMED BY LAOCN PROGRAM.
Hz ppm Int.717.94 8.017 227 714.69 7.981 208 713.81 7.971 216 712.81 7.960 216 710.94 7.939 331 708.50 7.911 701 708.06 7.906 700 706.19 7.886 387 705.13 7.874 283 702.94 7.849 1000 702.38 7.843 898 700.00 7.816 414 698.19 7.796 242 697.13 7.784 286 696.25 7.775 214 693.19 7.740 302 690.06 7.706 35
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
ANION RADICAL, REACTION WITH NAOH IN DMSO
ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN
ANION RADICAL, ELECTROLYTIC REDUCTION IN DMF
