1,3-Dinitrobenzene(99-65-0) MS
Product Name1,3-Dinitrobenzene
CAS99-65-0
Molecular FormulaC6H4N2O4
Molecular Weight168.11
InChIInChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
InChIKey WDCYWAQPCXBPJA-UHFFFAOYSA-N
SmilesC1([N+]([O-])=O)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-0221 m-dinitrobenzene C6H4N2O4 (Mass of molecular ion: 168)
Source Temperature: 120 °C Sample Temperature: 0 °C Direct, 75 eV
26.0 1.6 27.0 1.4 28.0 1.0 29.0 1.1 30.0 96.7 37.0 8.0 38.0 12.3 39.0 9.8 40.0 1.0 46.0 4.8 49.0 3.9 50.0 81.9 51.0 12.9 52.0 4.1 53.0 2.1 54.0 1.0 55.0 1.5 61.0 4.2 62.0 7.0 63.0 22.8 64.0 25.7 65.0 1.6 66.0 1.1 73.0 5.8 74.0 37.8 75.0 85.3 76.0 100.0 77.0 8.7 78.0 1.1 79.0 1.3 87.0 1.1 88.0 1.1 90.0 1.0 92.0 33.6 93.0 2.8 122.0 32.3 123.0 2.2 138.0 2.0 152.0 3.6 168.0 84.2 169.0 6.5 170.0 1.2
parameter in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C6 H4 N2 O4 15 wt% in CDCl3 m-dinitrobenzene 
Parameter ppm Hz
D(A) 9.073 D(B) 8.573 D(C) 7.805 J(A,B) 2.18 J(A,B') 2.18 J(A,C) 0.37 J(B,B') 0.00 J(B,C) 8.22 J(B',C) 8.22 BATTS,B.D. & PALLOS,G. ORG.MAGN.RESON. 13, 349 (1980)
Hz ppm Int.2724.07 9.080 403 2721.92 9.073 797 2719.77 9.066 425 2577.17 8.591 936 2574.99 8.583 901 2568.94 8.563 1000 2566.78 8.556 983 2349.58 7.832 418 2341.37 7.805 742 2333.15 7.777 363
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1H NMR 399.65 MHz C6 H4 N2 O4 0.036 g : 0.5 ml CDCl3 m-dinitrobenzene Assign. Shift(ppm)
A 9.083 B 8.615 C 7.871
Hz ppm Int.3632.57 9.090 345 3630.37 9.084 641 3628.17 9.079 360 3448.36 8.629 966 3446.17 8.623 930 3442.50 8.614 58 3440.19 8.609 1000 3437.99 8.603 981 3153.93 7.892 370 3150.76 7.884 21 3145.75 7.872 658 3140.38 7.858 22 3137.57 7.851 353
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,100M,powder
ANION RADICAL, ELECTROLYTIC REDUCTION IN DME
ANION RADICAL, ELECTROLYTIC REDUCTION IN CH3CN
