2-Nitrobenzaldehyde(552-89-6) IR1
Product Name2-Nitrobenzaldehyde
CAS552-89-6
Molecular FormulaC7H5NO3
Molecular Weight151.12
InChIInChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
InChIKey CMWKITSNTDAEDT-UHFFFAOYSA-N
SmilesC(=O)C1=CC=CC=C1[N+]([O-])=O
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MassMS-NW-7213 o-nitrobenzaldehyde C7H5NO3 (Mass of molecular ion: 151)
Source Temperature: 220 °C Sample Temperature: 190 °C Reservoir, 75 eV
27.0 4.8 28.0 3.8 29.0 4.4 30.0 7.0 37.0 4.3 38.0 5.1 39.0 24.9 40.0 1.1 49.0 2.5 50.0 34.5 51.0 54.3 52.0 6.5 53.0 4.1 61.0 2.1 62.0 2.7 63.0 4.9 64.0 3.9 65.0 77.1 66.0 4.6 73.0 2.2 74.0 10.9 75.0 10.2 76.0 45.2 77.0 24.8 78.0 2.8 79.0 1.3 91.0 1.0 92.0 1.9 93.0 56.3 94.0 4.0 104.0 27.2 105.0 3.4 121.0 100.0 122.0 8.3 134.0 2.1
parameter in CDCl3
90 MHz in CDCl3
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1H NMR 300 MHz C7 H5 N O3 10 wt% in CCl4 o-nitrobenzaldehyde 
Parameter ppm Hz
D(A) 8.15 D(B) 7.75 D(C) 7.78 D(D) 7.88 D(E) 10.03 J(A,B) 8.18 J(A,C) 1.15 J(A,D) 0.45 J(A,E) 0.30 J(B,C) 7.44 J(B,D) 1.49 J(B,E) 0.0 J(C,D) 7.69 J(C,E) 0.30 J(D,E) 0.0 SMITH,W.B. ET AL. J.AM.CHEM.SOC. 94, 1959 (1972) THE VALUES OF J(A,E) AND J(C,E) ARE OBTAINED FROM : CONTRERAS,R.H. ET AL. ORG.MAGN.RESON. 12, 542 (1979)
Hz ppm Int.3009.02 10.030 1000 2454.36 8.181 12 2449.77 8.166 215 2448.32 8.161 149 2447.01 8.157 127 2442.67 8.142 240 2440.50 8.135 249 2435.35 8.118 19 2369.03 7.897 168 2366.79 7.889 196 2362.95 7.876 176 2361.60 7.872 209 2360.04 7.867 299 2355.39 7.851 26 2343.09 7.810 70 2341.35 7.804 109 2335.72 7.786 298 2333.98 7.780 286 2331.94 7.773 315 2329.18 7.764 502 2326.68 7.756 197 2324.38 7.748 280 2322.42 7.741 231 2316.99 7.723 84 2315.06 7.717 60
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1H NMR 89.56 MHz C7 H5 N O3 0.043 g : 0.5 ml CDCl3 o-nitrobenzaldehyde Assign. Shift(ppm)
A 10.422 B 8.12 C 7.96 D 7.81 E 7.78
Hz ppm Int.933.47 10.423 1000 732.71 8.182 132 732.28 8.177 137 730.08 8.152 95 727.66 8.125 181 726.27 8.110 140 723.49 8.079 230 722.97 8.073 241 719.82 8.038 59 718.58 8.024 114 718.14 8.019 114 715.36 7.988 107 713.96 7.972 178 711.33 7.943 205 709.13 7.918 400 708.62 7.913 327 707.01 7.895 124 706.49 7.889 132 706.05 7.884 125 704.74 7.869 125 703.93 7.860 53 702.17 7.841 435 701.66 7.835 504 699.98 7.816 229 699.39 7.810 222 697.63 7.790 288 697.12 7.784 203 696.75 7.780 169 695.14 7.762 291 692.43 7.732 280
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
