Diethyl cyanomethylphosphonate(2537-48-6) 13C NMR
Product NameDiethyl cyanomethylphosphonate
CAS2537-48-6
Molecular FormulaC6H12NO3P
Molecular Weight177.14
InChIInChI=1S/C6H12NO3P/c1-3-9-11(8,6-5-7)10-4-2/h3-4,6H2,1-2H3
InChIKey KWMBADTWRIGGGG-UHFFFAOYSA-N
SmilesP(CC#N)(=O)(OCC)OCC
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MassMS-IW-8371 diethyl (cyanomethyl)phosphonate C6H12NO3P (Mass of molecular ion: 177)
Source Temperature: 210 °C Sample Temperature: 150 °C Reservoir, 75 eV
15.0 1.3 18.0 1.2 26.0 3.7 27.0 13.2 28.0 9.1 29.0 22.2 31.0 3.7 40.0 3.3 41.0 23.3 42.0 3.2 43.0 4.1 45.0 15.6 47.0 7.4 48.0 1.3 54.0 3.4 65.0 13.1 68.0 2.1 69.0 2.6 74.0 1.3 77.0 2.4 78.0 1.2 80.0 1.9 81.0 47.3 85.0 1.1 91.0 20.1 93.0 8.8 96.0 4.1 97.0 6.8 103.0 1.5 104.0 44.9 105.0 1.6 109.0 100.0 110.0 2.7 111.0 1.1 121.0 8.4 122.0 59.6 123.0 2.5 124.0 1.2 132.0 5.6 134.0 14.9 136.0 1.6 137.0 36.0 138.0 1.8 148.0 8.6 149.0 4.4 150.0 29.0 151.0 1.5 162.0 3.1 178.0 2.2
90 MHz in CDCl3
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1H NMR 89.56 MHz C6 H12 N O3 P 0.04 ml : 0.5 ml CDCl3 diethyl (cyanomethyl)phosphonate 
Assign. Shift(ppm)
A 4.247 B 2.901 C 1.400 J(P-31,A)=8.7HZ. J(P-31,B)=20.9HZ.
Hz ppm Int.395.75 4.419 95 388.63 4.340 320 387.13 4.323 120 381.56 4.261 365 379.94 4.243 341 374.50 4.182 144 372.88 4.164 355 365.88 4.086 124 270.19 3.017 512 249.25 2.784 510 132.44 1.479 519 125.38 1.400 1000 120.56 1.347 46 118.25 1.321 466 113.56 1.268 32
in CDCl3
liquid film
