2,3-DINITROTOLUENE(602-01-7) MS
Product Name2,3-DINITROTOLUENE
CAS602-01-7
Molecular FormulaC7H6N2O4
Molecular Weight182.13
InChIInChI=1S/C7H6N2O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h2-4H,1H3
InChIKey DYSXLQBUUOPLBB-UHFFFAOYSA-N
SmilesC1(C)=CC=CC([N+]([O-])=O)=C1[N+]([O-])=O
-
MassMS-NW-6503 2,3-dinitrotoluene C7H6N2O4 (Mass of molecular ion: 182)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 1.9 27.0 5.9 28.0 5.8 29.0 1.4 30.0 16.4 31.0 1.4 37.0 1.8 38.0 4.0 39.0 19.2 40.0 2.8 41.0 1.4 43.0 4.8 44.0 1.7 46.0 1.4 50.0 6.0 51.0 15.2 52.0 23.4 53.0 11.7 54.0 1.4 61.0 1.7 62.0 6.3 63.0 23.6 64.0 12.6 65.0 6.0 66.0 3.9 67.0 1.7 68.0 1.1 74.0 1.9 75.0 4.0 76.0 3.1 77.0 18.6 78.0 14.3 79.0 3.4 86.0 1.2 87.0 1.4 89.0 19.3 90.0 6.2 91.0 8.4 92.0 1.1 105.0 4.4 106.0 1.6 107.0 2.4 119.0 1.1 121.0 1.9 134.0 1.9 135.0 62.1 136.0 5.4 137.0 3.0 165.0 100.0 166.0 9.5 167.0 1.1 182.0 14.0 183.0 1.3
90 MHz in CDCl3
-
1H NMR 89.56 MHz C7 H6 N2 O4 0.045 g : 0.5 ml CDCl3 2,3-dinitrotoluene 
Assign. Shift(ppm)
A 8.023 B 7.67 C 7.58 D 2.429
Hz ppm Int.724.06 8.085 42 723.63 8.080 44 721.56 8.057 42 720.81 8.049 39 716.88 8.005 69 714.44 7.978 71 714.00 7.973 66 690.88 7.715 39 690.31 7.708 32 685.31 7.652 180 684.50 7.643 357 683.13 7.628 100 682.56 7.622 95 677.63 7.567 134 669.88 7.480 36 217.56 2.430 1000 215.06 2.402 24
in CDCl3
KBr disc
nujol mull
