Phenacetin(62-44-2) IR1
Product NamePhenacetin
CAS62-44-2
Molecular FormulaC10H13NO2
Molecular Weight179.22
InChIInChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey CPJSUEIXXCENMM-UHFFFAOYSA-N
SmilesC(NC1=CC=C(OCC)C=C1)(=O)C
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MassMS-NW-1544 p-acetophenetidine C10H13NO2 (Mass of molecular ion: 179)
Source Temperature: 260 °C Sample Temperature: 170 °C Reservoir, 75 eV
15.0 4.0 18.0 3.1 26.0 1.4 27.0 7.4 28.0 1.9 29.0 6.2 38.0 1.2 39.0 3.3 41.0 1.0 42.0 1.6 43.0 32.4 44.0 1.1 50.0 1.1 51.0 2.5 52.0 7.4 53.0 10.1 54.0 1.8 55.0 1.0 62.0 1.0 63.0 3.4 64.0 3.1 65.0 5.1 66.0 1.0 78.0 1.1 79.0 2.7 80.0 14.3 81.0 13.1 82.0 1.1 91.0 1.4 92.0 1.7 93.0 1.3 107.0 2.1 108.0 100.0 109.0 90.2 110.0 7.0 135.0 1.6 136.0 2.3 137.0 48.2 138.0 5.5 150.0 1.2 179.0 67.4 180.0 7.9
in CDCl3
90 MHz in CDCl3
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1H NMR 89.56 MHz C10 H13 N O2 0.045 g : 0.5 ml CDCl3 p-acetophenetidine 
Assign. Shift(ppm)
A 7.94 B 7.36 C 6.80 D 3.976 E 2.092 F 1.380
Hz ppm Int.711.44 7.944 55 664.06 7.415 199 662.00 7.392 82 657.25 7.339 92 655.06 7.315 281 651.38 7.274 49 616.06 6.879 47 612.88 6.844 308 610.75 6.820 101 606.00 6.767 83 603.88 6.743 213 366.94 4.098 81 359.88 4.019 265 352.94 3.941 279 346.00 3.864 97 187.38 2.093 1000 130.31 1.456 307 123.38 1.378 600 116.38 1.300 271
in CDCl3
KBr disc
nujol mull
4880 A,200 M,powder
