4-Nitrobenzaldehyde(555-16-8) MS
Product Name4-Nitrobenzaldehyde
CAS555-16-8
Molecular FormulaC7H5NO3
Molecular Weight151.12
InChIInChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey BXRFQSNOROATLV-UHFFFAOYSA-N
SmilesC(=O)C1=CC=C([N+]([O-])=O)C=C1
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MassMS-NW-1602 p-nitrobenzaldehyde C7H5NO3 (Mass of molecular ion: 151)
Source Temperature: 260 °C Sample Temperature: 180 °C Reservoir, 75 eV
18.0 2.5 27.0 4.9 28.0 2.4 29.0 6.2 30.0 9.3 37.0 3.9 38.0 5.0 39.0 7.7 49.0 2.0 50.0 28.3 51.0 63.4 52.0 3.2 53.0 1.4 61.0 1.8 62.0 2.5 63.0 4.0 64.0 3.0 65.0 11.1 73.0 2.2 74.0 12.2 75.0 12.1 76.0 17.8 77.0 68.1 78.0 4.7 92.0 8.3 93.0 2.9 103.0 1.5 104.0 19.4 105.0 27.2 106.0 2.2 120.0 5.9 121.0 1.3 135.0 1.9 150.0 86.9 151.0 100.0 152.0 8.3
parameter in acetone
90 MHz in CDCl3
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1H NMR 300 MHz C7 H5 N O3 7 mol% in acetone p-nitrobenzaldehyde 
Parameter ppm Hz
D(A) 8.44 D(B) 8.22 D(C) 10.23 J(A,A') 2.4 J(A,B) 8.5 J(A,B') 0.5 J(A,C) 0.4 J(A',B) 0.5 J(A',B') 8.5 J(A',C) 0.4 J(B,B') 1.8 J(B,C) 0.0 J(B',C) 0.0 DISCHLER,B. Z.NATURFORSCH. 20A, 888 (1965)
Hz ppm Int.3068.99 10.230 1000 2538.75 8.462 89 2536.69 8.456 610 2534.86 8.450 226 2529.80 8.433 261 2527.89 8.426 802 2525.89 8.420 127 2472.27 8.241 148 2470.21 8.234 976 2468.12 8.227 313 2463.28 8.211 272 2461.26 8.204 730 2459.16 8.197 103
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1H NMR 89.56 MHz C7 H5 N O3 0.044 g : 0.5 ml CDCl3 p-nitrobenzaldehyde Assign. Shift(ppm)
A 10.181 B 8.399 C 8.106
Hz ppm Int.911.81 10.181 901 760.13 8.488 38 759.69 8.483 44 758.19 8.466 311 757.75 8.461 391 756.06 8.442 143 755.75 8.439 137 751.38 8.390 146 751.00 8.386 168 749.13 8.365 663 747.38 8.346 136 747.06 8.342 133 745.88 8.329 31 731.19 8.165 169 729.38 8.145 1000 727.19 8.120 295 722.50 8.068 202 721.25 8.054 197 720.44 8.045 610 718.50 8.023 84
in CDCl3
KBr disc
nujol mull
REACTION WITH TERT-BUTYL-MGCL
