4-NITROPHENETOLE(100-29-8) MS
Product Name4-NITROPHENETOLE
CAS100-29-8
Molecular FormulaC8H9NO3
Molecular Weight167.16
InChIInChI=1S/C8H9NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3
InChIKey NWPKEYHUZKMWKJ-UHFFFAOYSA-N
SmilesC1(OCC)=CC=C([N+]([O-])=O)C=C1
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MassMS-IW-4116 p-nitrophenetole C8H9NO3 (Mass of molecular ion: 167)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 1.7 27.0 12.2 28.0 3.2 29.0 31.6 30.0 6.1 38.0 5.2 39.0 21.3 41.0 1.0 43.0 1.4 50.0 10.8 51.0 4.5 52.0 2.5 53.0 6.7 54.0 1.2 55.0 1.3 61.0 1.0 62.0 4.0 63.0 15.9 64.0 12.5 65.0 54.1 66.0 3.8 74.0 3.5 75.0 7.7 76.0 9.3 77.0 5.1 78.0 1.5 79.0 1.8 81.0 19.8 82.0 1.4 91.0 3.7 92.0 5.8 93.0 34.2 94.0 2.6 109.0 62.4 110.0 4.2 122.0 1.9 123.0 8.2 139.0 94.3 140.0 6.7 151.0 2.0 152.0 1.8 167.0 100.0 168.0 10.5 169.0 1.1
90 MHz in CDCl3
400 MHz in CDCl3
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1H NMR 89.56 MHz C8 H9 N O3 0.039 g : 0.5 ml CDCl3 p-nitrophenetole 
Assign. Shift(ppm)
A 8.179 B 6.935 C 4.127 D 1.461 J(A,B)=8.4HZ J(C,D)=7.0HZ
Hz ppm Int.741.13 8.276 41 737.81 8.239 446 735.56 8.214 142 730.69 8.159 145 728.44 8.134 571 725.06 8.096 58 628.88 7.022 47 625.50 6.985 484 623.25 6.960 135 618.38 6.905 116 616.19 6.881 406 612.81 6.843 39 380.69 4.251 116 373.56 4.172 408 366.56 4.093 431 359.63 4.016 142 137.75 1.539 493 130.81 1.461 1000 123.75 1.382 428
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1H NMR 399.65 MHz C8 H9 N O3 0.039 g : 0.5 ml CDCl3 p-nitrophenetole Assign. Shift(ppm)
A 8.186 B 6.939 C 4.133 D 1.465
Hz ppm Int.3279.79 8.207 54 3276.49 8.199 493 3274.17 8.193 163 3269.29 8.181 163 3266.97 8.175 510 3263.67 8.167 63 2781.25 6.960 47 2777.95 6.951 455 2775.63 6.946 138 2770.87 6.934 131 2768.55 6.928 426 2765.14 6.919 49 1662.48 4.160 147 1655.52 4.143 447 1648.44 4.125 447 1641.48 4.108 157 592.41 1.483 543 585.45 1.465 1000 578.37 1.448 514
in CDCl3
CCl4 solution
KBr disc
nujol mull
