4-Chloro-2-nitrotoluene(89-59-8) IR1
Product Name4-Chloro-2-nitrotoluene
CAS89-59-8
Molecular FormulaC7H6ClNO2
Molecular Weight171.58
InChIInChI=1S/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3
InChIKey SQFLFRQWPBEDHM-UHFFFAOYSA-N
SmilesC1(C)=CC=C(Cl)C=C1[N+]([O-])=O
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MassMS-NW-1702 4-chloro-2-nitrotoluene C7H6ClNO2 (Mass of molecular ion: 171)
Source Temperature: 240 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.5 26.0 1.9 27.0 4.6 28.0 4.8 29.0 2.6 30.0 9.5 37.0 5.6 38.0 8.4 39.0 33.7 40.0 2.7 41.0 1.4 43.0 3.0 44.0 1.7 46.0 1.6 49.0 3.4 50.0 14.2 51.0 20.7 52.0 4.1 53.0 1.6 60.0 1.2 61.0 7.1 62.0 18.3 63.0 59.6 64.0 9.4 65.0 7.5 72.0 1.3 73.0 16.0 74.0 6.0 75.0 11.5 76.0 3.0 77.0 35.4 78.0 8.7 84.0 1.3 85.0 3.5 86.0 4.7 87.0 5.2 88.0 2.2 89.0 100.0 90.0 53.7 91.0 8.6 92.0 1.4 97.0 2.3 98.0 1.9 99.0 46.8 100.0 4.2 101.0 15.1 102.0 1.3 106.0 1.8 111.0 2.0 112.0 2.6 113.0 3.0 114.0 1.3 115.0 1.0 118.0 3.0 123.0 2.1 124.0 7.8 125.0 38.2 126.0 57.3 127.0 20.4 128.0 18.7 129.0 2.7 140.0 1.0 141.0 2.4 154.0 88.3 155.0 8.9 156.0 28.0 157.0 2.9 171.0 32.8 172.0 2.8 173.0 10.7
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H6 Cl N O2 0.040 g : 0.5 ml CDCl3 4-chloro-2-nitrotoluene 
Assign. Shift(ppm)
A 7.954 B 7.458 C 7.300 D 2.568 J(A,B)=2.1HZ J(A,C)=0.6HZ J(B,C)=8.3HZ J(B,D)=0.3HZ J(C,D)=0.5HZ
Hz ppm Int.713.69 7.969 164 711.56 7.946 192 675.13 7.539 75 673.00 7.515 61 666.88 7.447 173 664.69 7.422 174 656.75 7.334 162 656.19 7.327 208 655.63 7.321 160 648.50 7.241 60 648.00 7.236 79 647.38 7.229 60 230.00 2.569 1000
in CDCl3
KBr disc
4880 A,200 M,powder
