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Diethyl cyanophosphonate
Diethyl cyanophosphonate 
ID: BP-11721
CAS:2942-58-7
Supplier:BroadPharm

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SMILES:C(#N)P(=O)(OCC)OCC	
FORMULA: C5H10NO3P
MASS: 163.1116
EXACT MASS: 163.0398298
INTERATOMIC DISTANCES

              C   1      N   2      P   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2500     0.0000 
   P   3    1.2500     2.5000     0.0000 
   O   4    1.7678     2.7951     1.2500     0.0000 
   O   5    2.5000     3.7500     1.2500     1.7678     0.0000 
   O   6    1.7678     2.7951     1.2500     2.5000     1.7678     0.0000 
   C   7    3.3072     4.5069     2.1650     1.8825     1.2500     2.9927 
   C   8    3.3071     4.3301     2.4999     1.5491     2.1650     3.6366 
   C   9    2.9927     4.0435     2.1650     3.3072     1.8825     1.2500 
   C  10    3.6367     4.8297     2.5000     3.3072     1.5492     2.1651 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    1.2500     0.0000 
   C   9    3.0618     4.0435     0.0000 
   C  10    2.3505     3.5355     1.2501     0.0000 



ATOMIC CHARGES
   C   1    0.1843272770
   N   2   -0.1838766760
   P   3    0.4341980880
   O   4   -0.2414770756
   O   5   -0.2841952305
   O   6   -0.2841952305
   C   7    0.1523841125
   C   8    0.0352253113
   C   9    0.1523841125
   C  10    0.0352253113


BOND ANGLES
   2    1    3   N1   C1    P    179.974
   4    3    5   O2    P   O3     90.000
   4    3    6   O2    P   O3    179.974
   1    3    4   C1    P   O2     90.000
   5    3    6   O3    P   O3     90.000
   1    3    5   C1    P   O3    179.974
   1    3    6   C1    P   O3     90.000
   3    5    7    P   O3   C3    120.001
   3    6    9    P   O3   C3    120.001
   5    7    8   O3   C3   C3    119.999
   6    9   10   O3   C3   C3    120.001


TORSION ANGLES
   4    3    5    7      0.026
   6    3    5    7    179.974
   1    3    5    7    180.000
   4    3    6    9    180.000
   5    3    6    9      0.026
   1    3    6    9    179.974
   2    1    3    4    180.000
   2    1    3    5    180.000
   2    1    3    6    180.000
   3    5    7    8      0.026
   3    6    9   10      0.026