2-BROMO-5-NITROTOLUENE(7149-70-4) IR1
Product Name2-BROMO-5-NITROTOLUENE
CAS7149-70-4
Molecular FormulaC7H6BrNO2
Molecular Weight216.03
InChIInChI=1S/C7H6BrNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
InChIKey HIMGPQVBNICCGL-UHFFFAOYSA-N
SmilesC1(Br)=CC=C([N+]([O-])=O)C=C1C
-
MassMS-IW-0893 2-bromo-5-nitrotoluene C7H6BrNO2 (Mass of molecular ion: 215)
Source Temperature: 230 °C Sample Temperature: 150 °C Reservoir, 75 eV
28.0 2.6 30.0 6.6 37.0 1.1 38.0 2.8 39.0 9.9 40.0 1.4 50.0 3.8 51.0 6.6 52.0 1.7 61.0 2.0 62.0 6.3 63.0 20.3 64.0 5.5 65.0 1.3 74.0 2.0 75.0 1.8 77.0 7.4 78.0 14.4 79.0 1.1 85.0 1.0 86.0 2.1 87.0 1.9 88.0 1.4 89.0 46.9 90.0 92.1 91.0 7.4 105.0 2.6 106.0 3.9 117.0 1.2 119.0 1.3 143.0 1.9 145.0 1.8 157.0 15.3 158.0 1.1 159.0 15.0 160.0 1.0 168.0 1.2 169.0 43.5 170.0 4.6 171.0 42.4 172.0 3.4 185.0 23.6 186.0 2.0 187.0 23.2 188.0 1.8 199.0 1.6 201.0 1.6 215.0 100.0 216.0 8.6 217.0 97.8 218.0 8.1
90 MHz in CDCl3
400 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H6 Br N O2 0.034 g : 0.5 ml CDCl3 2-bromo-5-nitrotoluene 
Assign. Shift(ppm)
A 8.081 B 7.878 C 7.697 D 2.503 J(A,B)=2.6HZ J(A,D)=0.6HZ J(B,C)=8.7HZ J(B,D)=0.5HZ
Hz ppm Int.725.13 8.097 141 724.50 8.090 127 723.75 8.082 114 723.06 8.074 153 722.56 8.068 174 721.88 8.061 136 712.88 7.960 74 712.31 7.954 71 704.19 7.863 141 703.63 7.857 143 701.56 7.834 120 701.06 7.828 113 691.81 7.725 276 683.19 7.629 109 224.25 2.504 1000
-
1H NMR 399.65 MHz C7 H6 Br N O2 0.039 g : 0.5 ml CDCl3 2-bromo-5-nitrotoluene Assign. Shift(ppm)
A 8.102 B 7.908 C 7.701 D 2.507
Hz ppm Int.3239.26 8.106 163 3236.57 8.099 167 3166.38 7.923 89 3163.70 7.917 82 3157.71 7.902 108 3155.03 7.895 98 3083.25 7.715 253 3074.58 7.694 208 1001.95 2.508 1000
in CDCl3
KBr disc
nujol mull
4880 A,250M,powder
