Diethyl cyanomethylphosphonate(2537-48-6) ¹H NMR

Product NameDiethyl cyanomethylphosphonate

CAS 2537-48-6

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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Mass

MS-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

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