2-Chloro-6-nitrotoluene(83-42-1) IR3
Product Name2-Chloro-6-nitrotoluene
CAS83-42-1
Molecular FormulaC7H6ClNO2
Molecular Weight171.58
InChIInChI=1S/C7H6ClNO2/c1-5-6(8)3-2-4-7(5)9(10)11/h2-4H,1H3
InChIKey XCSNRORTQRKCHB-UHFFFAOYSA-N
SmilesC1(Cl)=CC=CC([N+]([O-])=O)=C1C
-
MassMS-NW-8767 2-chloro-6-nitrotoluene C7H6ClNO2 (Mass of molecular ion: 171)
Source Temperature: 250 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 1.6 28.0 3.7 30.0 2.9 36.0 1.4 37.0 1.5 38.0 3.7 39.0 16.8 40.0 1.3 43.0 1.5 49.0 1.8 50.0 6.3 51.0 13.0 52.0 2.6 61.0 3.4 62.0 10.8 63.0 38.9 64.0 6.8 65.0 5.4 73.0 9.4 74.0 3.6 75.0 9.4 76.0 2.2 77.0 26.1 78.0 6.6 85.0 2.2 86.0 3.0 87.0 3.9 88.0 1.5 89.0 68.2 90.0 51.4 91.0 7.8 92.0 1.2 97.0 1.5 98.0 1.0 99.0 36.3 100.0 3.0 101.0 11.4 102.0 1.0 111.0 1.2 112.0 1.4 113.0 1.9 123.0 1.3 124.0 3.4 125.0 31.2 126.0 50.8 127.0 16.2 128.0 16.2 129.0 2.1 154.0 100.0 155.0 8.6 156.0 31.9 157.0 2.8 171.0 22.3 172.0 1.9 173.0 7.4
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H6 Cl N O2 0.041 g : 0.5 ml CDCl3 2-chloro-6-nitrotoluene 
Assign. Shift(ppm)
A 7.67 B 7.62 C 7.282 D 2.534
Hz ppm Int.694.06 7.750 73 693.69 7.746 72 692.50 7.733 84 685.50 7.655 144 684.63 7.645 180 677.38 7.564 162 677.00 7.560 159 675.88 7.547 106 675.50 7.543 96 658.50 7.353 130 657.94 7.347 125 650.56 7.264 191 650.00 7.258 136 642.50 7.174 49 641.88 7.168 49 227.19 2.537 1000 226.69 2.532 966
in CDCl3
KBr disc
liquid film
nujol mull
4880 A,200 M,powder
