3-Hydroxy-4-nitrobenzaldehyde(704-13-2) MS
Product Name3-Hydroxy-4-nitrobenzaldehyde
CAS704-13-2
Molecular FormulaC7H5NO4
Molecular Weight167.12
InChIInChI=1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H
InChIKey AUBBVPIQUDFRQI-UHFFFAOYSA-N
SmilesC(=O)C1=CC=C([N+]([O-])=O)C(O)=C1
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MassMS-NW-6542 3-hydroxy-4-nitrobenzaldehyde C7H5NO4 (Mass of molecular ion: 167)
Source Temperature: 240 °C Sample Temperature: 190 °C Reservoir, 75 eV
18.0 2.1 27.0 2.3 28.0 3.8 29.0 5.0 30.0 5.1 37.0 3.0 38.0 6.4 39.0 20.6 40.0 1.0 44.0 1.2 50.0 3.9 51.0 6.0 52.0 2.3 53.0 13.3 61.0 3.1 62.0 6.7 63.0 17.5 64.0 7.8 65.0 17.1 66.0 2.0 67.0 1.2 74.0 1.8 75.0 2.9 76.0 1.1 77.0 1.2 78.0 2.3 79.0 1.0 80.0 1.0 81.0 8.1 91.0 5.3 92.0 6.3 93.0 2.5 94.0 1.5 108.0 3.3 109.0 6.1 119.0 11.6 120.0 11.5 121.0 4.6 122.0 1.4 134.0 1.1 136.0 2.1 137.0 1.2 166.0 45.9 167.0 100.0 168.0 8.8 169.0 1.3
90 MHz in CDCl3
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1H NMR 89.56 MHz C7 H5 N O4 0.041 g : 0.5 ml CDCl3 3-hydroxy-4-nitrobenzaldehyde 
Assign. Shift(ppm)
A 10.56 B 10.068 C 8.281 D 7.660 E 7.514 J(B,C)=0.6HZ, J(C,D)=0.4HZ, J(C,E)=8.6HZ, J(D,E)=1.8HZ
Hz ppm Int.945.63 10.559 1000 902.05 10.073 782 901.46 10.066 810 746.56 8.336 309 737.99 8.241 392 687.38 7.676 356 686.94 7.671 402 685.62 7.656 531 685.18 7.651 495 677.64 7.567 460 675.88 7.547 336 668.99 7.470 339 667.31 7.451 291
in CDCl3
KBr disc
nujol mull
