2-Nitrotoluene(88-72-2) IR2
Product Name2-Nitrotoluene
CAS88-72-2
Molecular FormulaC7H7NO2
Molecular Weight137.14
InChIInChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
InChIKey PLAZTCDQAHEYBI-UHFFFAOYSA-N
SmilesC1(C)=CC=CC=C1[N+]([O-])=O
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MassMS-NW-5503 o-nitrotoluene C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
26.0 1.0 27.0 3.1 28.0 2.7 30.0 3.1 37.0 1.9 38.0 4.2 39.0 25.4 40.0 1.9 41.0 6.4 50.0 7.2 51.0 12.4 52.0 4.0 53.0 3.0 61.0 2.2 62.0 5.8 63.0 17.3 64.0 7.6 65.0 79.7 66.0 6.2 74.0 1.9 75.0 1.8 76.0 1.7 77.0 19.5 78.0 4.7 79.0 4.0 86.0 1.3 87.0 1.0 89.0 17.5 90.0 9.9 91.0 60.6 92.0 49.4 93.0 6.2 107.0 1.2 120.0 100.0 121.0 9.1 137.0 12.5 138.0 1.1
parameter in CDCl3
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 300 MHz C7 H7 N O2 5.0 mol% in CCl4 o-nitrotoluene 
Parameter ppm Hz
D(A) 7.288 D(B) 7.429 D(C) 7.293 D(D) 7.895 J(A,B) 7.61 J(A,C) 1.45 J(A,D) 0.35 J(B,C) 7.28 J(B,D) 1.35 J(C,D) 8.18 D(E) 2.59 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972)
Hz ppm Int.2373.62 7.912 69 2372.04 7.907 73 2370.46 7.902 17 2368.23 7.894 14 2365.01 7.883 80 2363.82 7.879 85 2237.45 7.458 31 2236.11 7.454 32 2230.08 7.434 86 2229.18 7.431 55 2228.24 7.427 49 2222.70 7.409 64 2221.31 7.404 61 2196.17 7.321 37 2194.63 7.315 76 2190.62 7.302 94 2189.19 7.297 130 2187.41 7.291 111 2185.97 7.287 30 2183.20 7.277 63 2181.47 7.272 75 2180.58 7.269 59 2179.04 7.263 28 777.02 2.590 1000
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1H NMR 89.56 MHz C7 H7 N O2 0.04 ml : 0.5 ml CDCl3 o-nitrotoluene Assign. Shift(ppm)
A 7.94 B 7.48 C 7.41 to 7.20 D 2.589
Hz ppm Int.716.94 8.006 67 714.94 7.983 79 712.88 7.960 42 707.13 7.896 122 707.00 7.895 122 678.81 7.580 32 672.69 7.512 69 670.94 7.492 67 669.56 7.477 47 666.25 7.440 171 664.38 7.419 164 661.94 7.392 167 660.13 7.371 146 658.81 7.357 132 655.50 7.320 103 653.25 7.294 83 650.75 7.267 66 649.19 7.249 35 646.69 7.221 30 231.88 2.590 1000
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1H NMR 399.65 MHz C7 H7 N O2 0.05 ml : 0.5 ml CDCl3 o-nitrotoluene Assign. Shift(ppm)
A 7.931 B 7.487 C 7.33 D 7.33 E 2.573
Hz ppm Int.3174.93 7.945 152 3173.46 7.941 149 3170.90 7.935 40 3169.31 7.931 32 3166.26 7.923 166 3165.16 7.920 163 3001.22 7.510 78 2999.88 7.507 80 2993.77 7.491 180 2992.31 7.488 148 2986.21 7.473 117 2984.86 7.469 114 2934.81 7.344 139 2934.20 7.342 133 2932.37 7.338 165 2931.76 7.336 190 2931.03 7.334 181 2930.30 7.333 148 2929.57 7.331 97 2927.25 7.325 186 2925.66 7.321 116 2924.93 7.319 133 2924.19 7.317 142 2923.46 7.316 133 2920.41 7.308 86 2919.80 7.306 87 1038.82 2.600 38 1028.20 2.573 1000 1017.58 2.547 32
in CDCl3
CCl4 solution
liquid film
ANION RADICAL, ELECTROREDUCTION IN CH3CN
