3-Nitrotoluene(99-08-1) 13C NMR
Product Name3-Nitrotoluene
CAS99-08-1
Molecular FormulaC7H7NO2
Molecular Weight137.14
InChIInChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
InChIKey QZYHIOPPLUPUJF-UHFFFAOYSA-N
SmilesC1(C)=CC=CC([N+]([O-])=O)=C1
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MassMS-NW-2183 m-nitrotoluene C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 280 °C Sample Temperature: 170 °C Reservoir, 75 eV
18.0 1.1 27.0 1.8 30.0 3.6 37.0 1.1 38.0 2.4 39.0 16.9 40.0 1.1 41.0 4.7 50.0 4.2 51.0 6.9 52.0 1.8 53.0 1.6 61.0 1.2 62.0 3.4 63.0 10.5 64.0 3.1 65.0 46.4 66.0 2.8 74.0 1.0 75.0 1.0 77.0 6.5 78.0 1.4 79.0 7.4 89.0 7.6 90.0 4.2 91.0 100.0 92.0 8.0 107.0 7.7 121.0 1.6 137.0 51.2 138.0 4.3
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C7 H7 N O2 5.0 mol% in CCl4 m-nitrotoluene 
Parameter ppm Hz
D(A) 7.431 D(B) 7.367 D(C) 7.964 D(D) 7.979 J(A,B) 7.62 J(A,C) 1.00 J(A,D) 1.69 J(B,C) 8.24 J(B,D) 0.47 J(C,D) 2.32 D(E) 2.47 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
Hz ppm Int.2395.54 7.985 52 2394.32 7.981 187 2392.94 7.976 207 2391.66 7.972 76 2386.92 7.956 62 2385.64 7.952 66 2384.67 7.949 43 2383.40 7.945 37 2235.32 7.451 28 2233.89 7.446 54 2232.41 7.441 33 2227.67 7.426 71 2226.24 7.421 102 2224.81 7.416 63 2218.58 7.395 21 2217.31 7.391 69 2216.19 7.387 56 2209.91 7.366 70 2208.84 7.363 70 2202.46 7.342 23 2201.29 7.338 30 2200.22 7.334 11 740.99 2.470 1000
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1H NMR 89.56 MHz C7 H7 N O2 0.04 ml : 0.5 ml CDCl3 m-nitrotoluene Assign. Shift(ppm)
A 8.09 to 7.92 B 7.51 C 7.39 D 2.46
Hz ppm Int.721.06 8.052 108 720.63 8.047 129 719.88 8.038 154 719.19 8.031 190 718.56 8.024 201 717.81 8.015 148 716.88 8.005 117 716.06 7.996 135 713.88 7.971 106 713.38 7.966 96 712.19 7.953 31 711.56 7.946 39 711.00 7.939 35 671.25 7.495 105 670.81 7.491 116 669.44 7.475 513 667.63 7.455 96 667.06 7.449 82 666.00 7.437 77 665.06 7.426 42 661.75 7.389 167 654.00 7.303 43 220.63 2.464 1000 220.19 2.459 895
in CDCl3
CCl4 solution
liquid film
ANION RADICAL, ELECTROLYTIC REDUCTION IN ACETONITRILE
