3,4-Dichloronitrobenzene(99-54-7) IR3
Product Name3,4-Dichloronitrobenzene
CAS99-54-7
Molecular FormulaC6H3Cl2NO2
Molecular Weight192
InChIInChI=1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
InChIKey NTBYINQTYWZXLH-UHFFFAOYSA-N
SmilesC1(Cl)=CC=C([N+]([O-])=O)C=C1Cl
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MassMS-NW-1663 1,2-dichloro-4-nitrobenzene C6H3Cl2NO2 (Mass of molecular ion: 191)
Source Temperature: 250 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.5 30.0 45.6 35.0 1.0 36.0 2.0 37.0 8.9 38.0 4.7 39.0 1.3 46.0 1.0 47.0 1.5 49.0 4.9 50.0 14.9 51.0 3.1 54.5 1.0 60.0 2.1 61.0 5.6 62.0 4.7 63.0 6.0 71.0 1.0 72.0 3.5 73.0 14.6 74.0 52.2 75.0 42.8 76.0 3.1 83.0 2.1 84.0 15.1 85.0 10.0 86.0 5.5 87.0 3.5 88.0 1.0 97.0 2.6 98.0 1.3 107.0 2.2 108.0 3.4 109.0 85.4 110.0 19.0 111.0 27.3 112.0 6.0 119.0 2.1 121.0 1.3 124.0 1.2 126.0 1.4 133.0 48.6 134.0 2.8 135.0 31.2 136.0 1.8 137.0 5.0 144.0 1.5 145.0 100.0 146.0 7.4 147.0 62.3 148.0 4.4 149.0 10.2 161.0 36.0 162.0 2.5 163.0 22.9 164.0 1.5 165.0 3.8 175.0 2.0 177.0 1.3 191.0 95.9 192.0 6.9 193.0 60.7 194.0 4.3 195.0 10.0
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C6 H3 Cl2 N O2 0.05 ml : 0.5 ml CDCl3 1,2-dichloro-4-nitrobenzene 
Assign. Shift(ppm)
A 8.341 B 8.084 C 7.654 J(A,B)=2.5HZ J(B,C)=8.8HZ
Hz ppm Int.748.38 8.357 779 745.88 8.329 919 730.44 8.156 471 727.88 8.128 352 721.63 8.058 678 719.06 8.029 572 688.88 7.692 1000 680.13 7.595 655
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1H NMR 399.65 MHz C6 H3 Cl2 N O2 0.042 g : 0.5 ml CDCl3 1,2-dichloro-4-nitrobenzene Assign. Shift(ppm)
A 8.351 B 8.095 C 7.656
Hz ppm Int.3338.75 8.355 922 3336.18 8.348 965 3241.33 8.111 528 3238.65 8.104 496 3232.42 8.089 571 3229.86 8.082 557 3068.12 7.678 22 3064.09 7.667 1000 3059.69 7.656 30 3058.59 7.654 33 3055.18 7.645 931
in CDCl3
CCl4 solution
KBr disc
liquid film
nujol mull
4880 A,100M,powder
