4-Bromo-3-nitrotoluene(5326-34-1) IR1
Product Name4-Bromo-3-nitrotoluene
CAS5326-34-1
Molecular FormulaC7H6BrNO2
Molecular Weight216.03
InChIInChI=1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey UPBUTKQMDPHQAQ-UHFFFAOYSA-N
SmilesC1(Br)=CC=C(C)C=C1[N+]([O-])=O
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MassMS-IW-9453 4-bromo-3-nitrotoluene C7H6BrNO2 (Mass of molecular ion: 215)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 2.6 28.0 3.7 30.0 10.0 37.0 2.4 38.0 4.7 39.0 18.6 40.0 2.3 41.0 1.1 43.0 1.3 44.0 1.2 49.0 1.2 50.0 8.0 51.0 9.0 52.0 3.2 53.0 2.3 61.0 3.1 62.0 9.8 63.0 30.8 64.0 8.5 65.0 5.1 74.0 3.4 75.0 3.2 76.0 1.3 77.0 17.0 78.0 42.5 79.0 3.5 80.0 2.0 81.0 1.0 82.0 1.7 85.0 1.1 86.0 2.3 87.0 2.7 88.0 2.4 89.0 59.1 90.0 100.0 91.0 11.2 92.0 1.4 105.0 2.4 106.0 11.5 107.0 1.3 108.0 1.6 117.0 2.3 119.0 2.7 136.0 3.7 137.0 1.9 143.0 2.6 145.0 2.2 157.0 13.1 158.0 1.0 159.0 12.8 168.0 1.3 169.0 28.2 170.0 3.5 171.0 27.3 172.0 2.3 185.0 5.8 187.0 5.7 199.0 1.5 201.0 1.5 215.0 49.6 216.0 4.4 217.0 48.4 218.0 4.0
400 MHz in CDCl3
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1H NMR 399.65 MHz C7 H6 Br N O2 0.05 ml : 0.5 ml CDCl3 4-bromo-3-nitrotoluene 
Assign. Shift(ppm)
A 7.655 B 7.601 C 7.243 D 2.400
Hz ppm Int.3060.79 7.659 163 3059.33 7.656 171 3058.84 7.654 165 3042.11 7.612 213 3033.94 7.592 240 2900.02 7.257 98 2899.29 7.255 107 2898.56 7.253 88 2897.95 7.252 107 2897.22 7.250 105 2891.85 7.236 89 2891.11 7.235 97 2890.38 7.233 79 2889.65 7.231 95 2889.04 7.229 92 959.11 2.400 1000
in CDCl3
KBr disc
nujol mull
