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4-benzyl-2,6-dichloropyrimidine
4-benzyl-2,6-dichloropyrimidine
ID: BP-11611
CAS:796095-89-1
Supplier:BroadPharm

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SMILES:n1c(nc(cc1Cl)Cc1ccccc1)Cl	
FORMULA: C11H8Cl2N2
MASS: 239.1006
EXACT MASS: 238.0064536
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0398     0.6010     0.0000 
   C   4    0.6010     1.0398     1.2000     0.0000 
   C   5    1.1985     1.0375     0.5975     1.0378     0.0000 
   C   6    1.0375     1.1985     1.0378     0.5975     0.6000     0.0000 
  Cl   7    1.0378     0.5975     1.0375     1.5863     1.5829     1.7960 
   C   8    1.7995     1.5869     1.0375     1.5863     0.6010     1.0398 
  Cl   9    1.0398     1.5878     1.8000     0.6000     1.5865     1.0378 
   C  10    2.1600     2.0750     1.5829     1.7960     1.0375     1.1985 
   C  11    2.0750     2.1600     1.7960     1.5829     1.1985     1.0375 
   C  12    2.7474     2.6131     2.0750     2.3970     1.5869     1.7995 
   C  13    2.6131     2.7474     2.3970     2.0750     1.7995     1.5869 
   C  14    3.1698     3.1125     2.6090     2.7435     2.0750     2.1600 
   C  15    3.1125     3.1698     2.7435     2.6090     2.1600     2.0750 

             Cl   7      C   8     Cl   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   C   8    2.0750     0.0000 
  Cl   9    2.0776     2.0776     0.0000 
   C  10    2.6090     0.5975     2.1600     0.0000 
   C  11    2.7435     1.0378     1.7960     0.6000     0.0000 
   C  12    3.1125     1.0375     2.7469     0.6010     1.0398     0.0000 
   C  13    3.3358     1.5863     2.1600     1.0398     0.6010     1.2000 
   C  14    3.6416     1.5829     2.9945     1.0375     1.1985     0.5975 
   C  15    3.7391     1.7960     2.7435     1.1985     1.0375     1.0378 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.0378     0.0000 
   C  15    0.5975     0.6000     0.0000 



ATOMIC CHARGES
   N   1   -0.2051441039
   C   2    0.2243492127
   N   3   -0.2207251254
   C   4    0.1420076899
   C   5    0.0682145855
   C   6    0.0459315278
  Cl   7   -0.0410064674
   C   8    0.0721993777
  Cl   9   -0.0612103252
   C  10   -0.0162034038
   C  11   -0.0038849671
   C  12   -0.0038849671
   C  13   -0.0003116343
   C  14   -0.0003116343
   C  15   -0.0000197650


BOND ANGLES
   2    1    4  Car  Nar  Car    119.944
   1    2    3  Nar  Car  Nar    119.944
   1    2    7  Nar  Car   Cl    120.140
   3    2    7  Nar  Car   Cl    119.917
   2    3    5  Car  Nar  Car    119.917
   1    4    6  Nar  Car  Car    119.917
   1    4    9  Nar  Car   Cl    119.944
   6    4    9  Car  Car   Cl    120.140
   6    5    8  Car  Car   C3    119.944
   3    5    6  Nar  Car  Car    120.140
   3    5    8  Nar  Car   C3    119.917
   4    6    5  Car  Car  Car    120.140
   5    8   10  Car   C3  Car    119.917
   8   10   11   C3  Car  Car    120.140
   8   10   12   C3  Car  Car    119.917
  11   10   12  Car  Car  Car    119.944
  10   11   13  Car  Car  Car    119.944
  10   12   14  Car  Car  Car    119.917
  11   13   15  Car  Car  Car    119.917
  12   14   15  Car  Car  Car    120.140
  13   15   14  Car  Car  Car    120.140


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