3-Nitroacetophenone(121-89-1) 13C NMR
Product Name3-Nitroacetophenone
CAS121-89-1
Molecular FormulaC8H7NO3
Molecular Weight165.15
InChIInChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
InChIKey ARKIFHPFTHVKDT-UHFFFAOYSA-N
SmilesC(=O)(C1=CC=CC([N+]([O-])=O)=C1)C
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MassMS-NW-0189 3'-nitroacetophenone C8H7NO3 (Mass of molecular ion: 165)
Source Temperature: 140 °C Sample Temperature: 0 °C Direct, 75 eV
15.0 2.7 30.0 1.3 38.0 1.4 39.0 2.5 42.0 1.2 43.0 33.5 50.0 11.7 51.0 5.1 62.0 1.5 63.0 3.4 64.0 1.9 65.0 3.4 74.0 4.6 75.0 7.0 76.0 19.9 77.0 5.9 89.0 1.9 90.0 1.0 91.0 6.0 92.0 4.8 104.0 29.1 105.0 2.4 119.0 1.5 122.0 2.2 150.0 100.0 151.0 8.1 165.0 27.9 166.0 2.9
90 MHz in CDCl3
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1H NMR 89.56 MHz C8 H7 N O3 0.047 g : 0.5 ml CDCl3 3'-nitroacetophenone 
Assign. Shift(ppm)
A 8.768 B 8.424 C 8.296 D 7.707 E 2.699
Hz ppm Int.786.88 8.787 40 786.44 8.782 41 785.25 8.768 49 784.69 8.762 70 784.13 8.756 49 782.94 8.743 49 782.44 8.737 44 760.31 8.490 34 759.13 8.477 41 758.00 8.464 31 756.81 8.451 33 752.19 8.399 43 751.00 8.386 53 749.94 8.374 42 749.06 8.364 55 748.75 8.361 57 747.88 8.351 45 747.44 8.346 41 746.25 8.333 34 741.25 8.277 56 740.06 8.264 48 739.63 8.259 56 738.44 8.246 37 698.25 7.797 57 697.75 7.791 54 690.13 7.706 71 682.38 7.620 35 681.88 7.614 33 242.44 2.708 1000
in CDCl3
CCl4 solution
KBr disc
nujol mull
4880 A,200 M,powder
