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5-(4-(1,3-dioxan-2-yl)phenyl)-2-chloropyridine
5-(4-(1,3-dioxan-2-yl)phenyl)-2-chloropyridine
ID: BP-11794
Supplier:BroadPharm

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SMILES:n1c(ccc(c2ccc(C3OCCCO3)cc2)c1)Cl	
FORMULA: C15H14ClNO2
MASS: 275.7302
EXACT MASS: 275.0713064
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    3.3357     0.0000 
   C   3    0.6010     3.5955     0.0000 
   C   4    2.7469     0.5975     2.9980     0.0000 
   C   5    1.0378     2.3970     1.1985     1.7995     0.0000 
   C   6    1.5863     1.7960     1.7995     1.1985     0.6010     0.0000 
   O   7    3.5955     0.6010     3.9308     1.0375     2.7474     2.1600 
   O   8    3.7426     0.6000     3.9304     1.0378     2.7469     2.1600 
   C   9    0.5975     2.7469     1.0375     2.1629     0.6000     1.0398 
   C  10    2.6126     1.0375     2.7469     0.6010     1.5863     1.0378 
   C  11    2.3970     1.0378     2.7474     0.6000     1.5869     1.0375 
   C  12    2.0776     1.5829     2.1629     1.0375     1.0398     0.6000 
   C  13    1.7960     1.5863     2.1600     1.0398     1.0375     0.5975 
   C  14    1.2000     2.7435     1.0398     2.1600     0.5975     1.0375 
   C  15    1.0398     3.3358     0.6000     2.7474     1.0375     1.5869 
  Cl  16    1.0375     4.1909     0.5954     3.5934     1.7939     2.3949 
   C  17    4.5268     1.2021     4.7976     1.7996     3.5991     2.9981 
   C  18    4.3229     1.0398     4.5267     1.5863     3.3389     2.7469 
   C  19    4.1966     1.0417     4.5274     1.5870     3.3397     2.7475 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.0398     0.0000 
   C   9    2.9980     3.1726     0.0000 
   C  10    1.5869     1.1985     2.0776     0.0000 
   C  11    1.1985     1.5865     1.7995     1.0398     0.0000 
   C  12    2.0750     1.7960     1.5878     0.5975     1.1985     0.0000 
   C  13    1.7995     2.0776     1.1985     1.2000     0.6010     1.0378 
   C  14    3.1698     2.9945     1.0378     1.7960     2.0750     1.1985 
   C  15    3.7431     3.5955     1.1985     2.3970     2.6131     1.7995 
  Cl  16    4.5219     4.5209     1.5821     3.3331     3.3343     2.7442 
   C  17    1.0399     1.0417     3.9337     2.1640     2.1630     2.7475 
   C  18    1.2000     0.6010     3.7454     1.7995     2.0776     2.3970 
   C  19    0.6011     1.2021     3.5991     2.0792     1.7996     2.6132 

              C  13      C  14      C  15     Cl  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.5829     0.0000 
   C  15    2.0750     0.6010     0.0000 
  Cl  16    2.7421     1.5831     1.0341     0.0000 
   C  17    2.7501     3.9309     4.5274     5.3930     0.0000 
   C  18    2.6150     3.5955     4.1965     5.1183     0.6011     0.0000 
   C  19    2.4006     3.7432     4.3240     5.1195     0.6000     1.0399 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   N   1   -0.2324367366
   C   2    0.2599510252
   C   3    0.1383536463
   C   4    0.0336066489
   C   5    0.0192420900
   C   6    0.0014828792
   O   7   -0.3270429590
   O   8   -0.3270429590
   C   9    0.0997925287
   C  10    0.0005578485
   C  11    0.0005578485
   C  12   -0.0001160027
   C  13   -0.0001160027
   C  14    0.0039842297
   C  15    0.0308034773
  Cl  16   -0.0613366440
   C  17    0.0643101968
   C  18    0.1477244425
   C  19    0.1477244425


BOND ANGLES
   3    1    9  Car  Nar  Car    119.917
   4    2    7  Car   C3   O3    119.917
   4    2    8  Car   C3   O3    120.140
   7    2    8   O3   C3   O3    119.944
   1    3   15  Nar  Car  Car    119.944
   1    3   16  Nar  Car   Cl    120.266
  15    3   16  Car  Car   Cl    119.790
   2    4   10   C3  Car  Car    119.917
   2    4   11   C3  Car  Car    120.140
  10    4   11  Car  Car  Car    119.944
   6    5    9  Car  Car  Car    119.944
   9    5   14  Car  Car  Car    120.140
   6    5   14  Car  Car  Car    119.917
   5    6   12  Car  Car  Car    119.944
   5    6   13  Car  Car  Car    119.917
  12    6   13  Car  Car  Car    120.140
   2    7   19   C3   O3   C3    120.118
   2    8   18   C3   O3   C3    119.944
   1    9    5  Nar  Car  Car    120.140
   4   10   12  Car  Car  Car    119.917
   4   11   13  Car  Car  Car    119.944
   6   12   10  Car  Car  Car    120.140
   6   13   11  Car  Car  Car    119.917
   5   14   15  Car  Car  Car    119.917
   3   15   14  Car  Car  Car    119.944
  18   17   19   C3   C3   C3    119.939
   8   18   17   O3   C3   C3    120.118
   7   19   17   O3   C3   C3    119.939


TORSION ANGLES
   7    2    4   10    179.974
   7    2    4   11      0.026
   8    2    4   10      0.026
   8    2    4   11    179.974
  15    3    1    9      0.026
  16    3    1    9    179.974
   2    4   10   12    179.974
  11    4   10   12      0.026
   6    5    9    1    179.974
  14    5    9    1      0.026
  12    6    5    9    179.974
  12    6    5   14      0.026
  13    6    5    9      0.026
  13    6    5   14    179.974
  19    7    2    4    179.974
  19    7    2    8      0.026
  18    8    2    4    179.974
  18    8    2    7      0.026
   5    9    1    3      0.026
   4   10   12    6      0.026
   4   11   13    6      0.026
  10   12    6    5    179.974
  10   12    6   13      0.026
  11   13    6    5    179.974
  11   13    6   12      0.026
  15   14    5    9      0.026
  15   14    5    6    179.974
  14   15    3    1      0.026
  14   15    3   16    179.974
  19   17   18    8      0.026
  17   18    8    2      0.026
  17   19    7    2      0.026
   3   15   14    5      0.026
   2    4   11   13    179.974
  10    4   11   13      0.026
  18   17   19    7      0.026