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diethyl (4-cyanophenyl)methylphosphonate
diethyl (4-cyanophenyl)methylphosphonate
ID: BP-12171
CAS:1552-41-6
Supplier:BroadPharm

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SMILES:P(=O)(Cc1ccc(C#N)cc1)(OCC)OCC	
FORMULA: C12H16NO3P
MASS: 253.2341
EXACT MASS: 253.0867800
INTERATOMIC DISTANCES

              P   1      N   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   P   1    0.0000 
   N   2    3.3402     0.0000 
   C   3    2.7490     0.6000     0.0000 
   O   4    0.6011     2.8966     2.3271     0.0000 
   C   5    0.5975     3.0000     2.4000     0.8460     0.0000 
   O   6    0.6010     3.8269     3.2281     1.2021     0.8489     0.0000 
   O   7    0.6010     3.7465     3.1743     0.8501     1.1985     0.8500 
   C   8    2.1626     1.2000     0.6000     1.7778     1.8000     2.6297 
   C   9    1.0378     2.4000     1.8000     0.9004     0.6000     1.4372 
   C  10    1.8000     1.5865     1.0378     1.3138     1.5865     2.3401 
   C  11    2.0776     1.5878     1.0398     1.8507     1.5878     2.4352 
   C  12    1.2000     2.1626     1.5865     0.7424     1.0378     1.7468 
   C  13    1.5863     2.1636     1.5878     1.5000     1.0398     1.8722 
   C  14    1.0398     3.8400     3.2435     1.5891     0.9059     0.6000 
   C  15    1.0398     4.3262     3.7465     1.4380     1.5863     0.9042 
   C  16    1.5863     4.3910     3.7994     2.1630     1.5019     1.0378 
   C  17    1.2000     4.5296     3.9341     1.7469     1.5865     0.7425 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6147     0.0000 
   C   9    1.5863     1.2000     0.0000 
   C  10    2.1636     0.5975     1.0378     0.0000 
   C  11    2.6150     0.6010     1.0398     1.0375     0.0000 
   C  12    1.5878     1.0378     0.5975     0.6000     1.1985     0.0000 
   C  13    2.1629     1.0398     0.6010     1.1985     0.6000     1.0375 
   C  14    1.4379     2.6487     1.4716     2.4892     2.3249     1.9419 
   C  15    0.6000     3.1743     2.0776     2.7498     3.1174     2.1636 
   C  16    1.8722     3.2110     2.0545     3.0808     2.8421     2.5390 
   C  17    1.0398     3.3402     2.1626     3.0000     3.1743     2.4000 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    1.7263     0.0000 
   C  15    2.6150     1.4705     0.0000 
   C  16    2.2434     0.5975     1.7263     0.0000 
   C  17    2.6147     1.1275     0.6010     1.2110     0.0000 



ATOMIC CHARGES
   P   1    0.3476058916
   N   2   -0.1908306601
   C   3    0.1004129495
   O   4   -0.2573916271
   C   5    0.1422673582
   O   6   -0.2938707669
   O   7   -0.2938707669
   C   8    0.0684282995
   C   9   -0.0100349817
   C  10    0.0099682742
   C  11    0.0099682742
   C  12   -0.0029700113
   C  13   -0.0029700113
   C  14    0.1514497301
   C  15    0.1514497301
   C  16    0.0351941590
   C  17    0.0351941590


BOND ANGLES
   4    1    5   O2    P   C3     89.799
   4    1    6   O2    P   O3    179.974
   4    1    7   O2    P   O3     90.005
   5    1    6   C3    P   O3     90.196
   5    1    7   C3    P   O3    179.804
   6    1    7   O3    P   O3     90.000
   2    3    8   N1   C1  Car    179.974
   1    5    9    P   C3  Car    120.140
   1    6   14    P   O3   C3    119.944
   1    7   15    P   O3   C3    119.944
   3    8   11   C1  Car  Car    119.944
   3    8   10   C1  Car  Car    120.140
  10    8   11  Car  Car  Car    119.917
   5    9   12   C3  Car  Car    120.140
   5    9   13   C3  Car  Car    119.944
  12    9   13  Car  Car  Car    119.917
   8   10   12  Car  Car  Car    120.140
   8   11   13  Car  Car  Car    119.944
   9   12   10  Car  Car  Car    120.140
   9   13   11  Car  Car  Car    119.944
   6   14   16   O3   C3   C3    120.140
   7   15   17   O3   C3   C3    119.944


TORSION ANGLES
   2    3    8   11    180.000
   2    3    8   10    180.000
   9    5    1    4      0.026
   9    5    1    6    179.974
   9    5    1    7      0.026
  14    6    1    4      0.026
  14    6    1    5      0.026
  14    6    1    7    179.974
  15    7    1    4    179.974
  15    7    1    5    179.974
  15    7    1    6      0.026
   3    8   11   13    179.974
  10    8   11   13      0.026
  12    9    5    1      0.026
  13    9    5    1    179.974
   8   10   12    9      0.026
   8   11   13    9      0.026
  10   12    9    5    179.974
  10   12    9   13      0.026
  11   13    9    5    179.974
  11   13    9   12      0.026
  16   14    6    1    179.974
  17   15    7    1      0.026
   3    8   10   12    179.974
  11    8   10   12      0.026