ETHYL PHENYLCYANOACETATE(4553-07-5) IR1
Product NameETHYL PHENYLCYANOACETATE
CAS4553-07-5
Molecular FormulaC11H11NO2
Molecular Weight189.21
InChIInChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey SXIRJEDGTAKGKU-UHFFFAOYSA-N
SmilesC(C1C=CC=CC=1)(C#N)C(=O)OCC
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MassMS-IW-0076 ethyl 2-cyano-2-phenylacetate C11H11NO2 (Mass of molecular ion: 189)
Source Temperature: 200 °C Sample Temperature: 150 °C Reservoir, 75 eV
27.0 3.4 29.0 22.6 39.0 3.2 50.0 1.4 51.0 1.9 62.0 1.6 63.0 4.7 64.0 1.4 65.0 1.2 77.0 1.3 88.0 1.7 89.0 13.4 90.0 15.9 91.0 1.7 105.0 1.2 114.0 1.3 115.0 3.4 116.0 43.4 117.0 100.0 118.0 9.5 130.0 1.2 143.0 1.7 144.0 1.7 145.0 7.9 189.0 2.1
400 MHz in CDCl3
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1H NMR 399.65 MHz C11 H11 N O2 0.05 ml : 0.5 ml CDCl3 ethyl 2-cyano-2-phenylacetate 
Assign. Shift(ppm)
A 7.45 B 7.41 to 7.37 C 4.745 D *1 4.21 E *1 4.20 F 1.236
Hz ppm Int.2983.15 7.465 138 2980.96 7.459 135 2979.00 7.455 87 2977.42 7.451 121 2976.68 7.449 116 2975.22 7.445 267 2973.39 7.440 291 2970.58 7.433 52 2964.48 7.418 67 2962.89 7.414 44 2960.69 7.409 104 2958.86 7.404 90 2956.18 7.397 256 2955.32 7.395 299 2953.61 7.391 151 2952.03 7.387 172 2949.46 7.381 393 2948.12 7.377 404 2944.95 7.369 108 2942.99 7.364 69 1896.36 4.746 505 1696.78 4.246 33 1693.12 4.237 84 1690.43 4.230 93 1685.91 4.219 247 1683.35 4.213 255 1678.83 4.201 259 1676.15 4.195 260 1671.63 4.183 98 1669.07 4.177 91 1665.41 4.168 36 501.34 1.255 546 494.26 1.237 1000 487.06 1.219 569
in CDCl3
liquid film
