4-Nitrotoluene(99-99-0) MS
Product Name4-Nitrotoluene
CAS99-99-0
Molecular FormulaC7H7NO2
Molecular Weight137.14
InChIInChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
InChIKey ZPTVNYMJQHSSEA-UHFFFAOYSA-N
SmilesC1(C)=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-6817 p-nitrotoluene C7H7NO2 (Mass of molecular ion: 137)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 2.7 28.0 2.3 30.0 5.1 37.0 1.6 38.0 3.2 39.0 21.2 40.0 1.5 41.0 5.5 50.0 6.7 51.0 9.5 52.0 2.9 53.0 2.3 61.0 1.9 62.0 5.0 63.0 13.7 64.0 3.8 65.0 57.8 66.0 3.4 74.0 1.9 75.0 1.6 77.0 11.8 78.0 2.8 79.0 12.4 86.0 1.3 87.0 1.1 89.0 10.2 90.0 4.1 91.0 100.0 92.0 8.0 106.0 1.2 107.0 20.4 108.0 1.7 121.0 1.9 137.0 75.7 138.0 6.3
90 MHz in CDCl3
parameter in CDCl3
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1H NMR 89.56 MHz C7 H7 N O2 0.040 g : 0.5 ml CDCl3 p-nitrotoluene 
Assign. Shift(ppm)
A 8.098 B 7.312 C 2.462
Hz ppm Int.732.81 8.183 32 730.13 8.153 261 728.38 8.133 101 723.44 8.078 99 721.56 8.057 344 719.19 8.031 60 661.88 7.391 36 661.13 7.382 43 659.50 7.364 263 658.81 7.357 285 658.13 7.349 175 657.38 7.341 110 656.69 7.333 84 652.63 7.288 75 652.00 7.281 102 650.63 7.265 237 649.94 7.258 194 648.19 7.238 40 647.63 7.232 33 220.50 2.463 1000
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1H NMR 300 MHz C7 H7 N O2 5.1 mol% in CCl4 p-nitrotoluene Parameter ppm Hz
D(A) 7.269 D(B) 8.046 J(A,A') 1.96 J(A,B) 8.43 J(A,B') 0.39 J(A',B) 0.39 J(A',B') 8.43 J(B,B') 2.55 D(C) 2.460 YAMAMOTO,O. ET AL. ANAL.CHEM. 44, 1794 (1972) SMALL LONG RANGE COUPLINGS EXIST BETWEEN CH3(E) AND AROMATIC PROTONS
Hz ppm Int.2420.76 8.069 26 2418.30 8.061 210 2416.27 8.054 72 2411.51 8.038 75 2409.53 8.032 228 2407.07 8.024 29 2187.48 7.292 29 2185.03 7.283 228 2183.04 7.277 75 2178.29 7.261 72 2176.25 7.254 210 2173.79 7.246 26 738.02 2.460 1000
in CDCl3
CCl4 solution
KBr disc
4880 A,150M,powder
REACTION WITH TERT-BUTYL-MGCL
ANION RADICAL, ELECTROLYTIC REDUCTION
ANION RADICAL, ADDITION OF K-T-BUTOXIDE
