2-Phenylacetoacetonitrile(4468-48-8) IR2
Product Name2-Phenylacetoacetonitrile
CAS4468-48-8
Molecular FormulaC10H9NO
Molecular Weight159.19
InChIInChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKey KHNWFTMUBKJWRZ-UHFFFAOYSA-N
SmilesC(C1C=CC=CC=1)(C#N)C(=O)C
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MassMS-IW-2754 2-phenylacetoacetonitrile C10H9NO (Mass of molecular ion: 159)
Source Temperature: 200 °C Sample Temperature: 160 °C Reservoir, 75 eV
15.0 3.7 27.0 1.1 28.0 1.0 38.0 1.9 39.0 6.9 42.0 1.0 43.0 92.7 44.0 2.7 50.0 4.1 51.0 5.6 52.0 1.4 61.0 1.3 62.0 3.7 63.0 9.5 64.0 3.3 65.0 2.0 74.0 1.4 75.0 1.3 76.0 1.4 77.0 4.6 87.0 1.4 88.0 2.5 89.0 17.6 90.0 18.5 91.0 2.1 105.0 3.9 114.0 1.2 115.0 1.5 116.0 16.1 117.0 100.0 118.0 9.5 122.0 1.0 149.0 1.0 159.0 6.4
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H9 N O 0.056 g : 0.5 ml DMSO-d6 2-phenylacetoacetonitrile 
Assign. Shift(ppm)
A 11.7 B 7.646 C 7.361 D 7.206 E 2.355
Hz ppm Int.3061.07 7.660 159 3059.84 7.657 194 3057.86 7.652 64 3052.52 7.638 211 3051.45 7.636 194 3049.47 7.631 40 2951.35 7.385 34 2949.83 7.382 136 2947.85 7.377 63 2942.35 7.363 218 2935.94 7.347 65 2934.11 7.342 150 2932.28 7.338 32 2887.88 7.227 46 2886.66 7.223 84 2885.44 7.220 49 2880.86 7.209 46 2879.33 7.205 125 2877.66 7.201 45 2873.08 7.189 33 2871.86 7.186 55 2870.79 7.184 31 941.16 2.355 1000
in DMSO-d6
KBr disc
nujol mull
