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diethyl 4-chloro-2,6-pyridinedicarboxylate

diethyl 4-chloro-2,6-pyridinedicarboxylate ID: BBC/384
CAS:53389-01-8
Supplier:Aronis

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SMILES:n1c(C(=O)OCC)cc(cc1C(=O)OCC)Cl	
FORMULA: C11H12ClNO4
MASS: 257.6703
EXACT MASS: 257.0454855
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    1.3272     0.0000 
   C   3    1.3272     2.3000     0.0000 
   C   4    2.3125     3.5253     1.3380     0.0000 
   C   5    2.3000     1.3272     3.5130     4.6125     0.0000 
   C   6    2.3071     1.3375     2.6606     3.9986     2.3071     0.0000 
   C   7    2.3071     2.6606     1.3375     2.3133     3.9878     2.3000 
   C   8    2.6708     2.3143     2.3143     3.5328     3.5247     1.3313 
   O   9    2.6652     3.9924     2.3025     1.3250     4.7990     4.8005 
   O  10    2.6544     2.2962     3.9815     4.7990     1.3250     3.5183 
   O  11    3.5130     2.3000     4.6000     5.8005     1.3272     2.6606 
   O  12    3.5269     4.6125     2.3125     1.3313     5.8014     4.8002 
  Cl  13    3.9958     3.5234     3.5288     4.6209     4.6063     2.2993 
   C  14    4.6125     5.7995     3.5238     2.3000     6.9125     6.0970 
   C  15    3.9878     2.6606     4.7905     6.0997     2.3071     2.3000 
   C  16    5.7973     6.9084     4.6084     3.5106     8.0863     7.0351 
   C  17    5.3113     3.9842     6.0839     7.4036     3.5156     3.5089 

              C   7      C   8      O   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3313     0.0000 
   O   9    3.5224     4.6167     0.0000 
   O  10    4.7915     4.6105     4.6125     0.0000 
   O  11    4.7905     3.9920     6.0956     2.2962     0.0000 
   O  12    2.6673     3.9986     2.3034     6.0983     6.9125     0.0000 
  Cl  13    2.3076     1.3250     5.8049     5.7933     4.7913     4.8065 
   C  14    3.9945     5.3258     2.6585     7.0399     8.0890     1.3272 
   C  15    4.6000     3.5146     6.6530     3.5183     1.3375     7.0391 
   C  16    4.7963     6.0958     3.9821     8.3019     9.2084     2.2959 
   C  17    5.7839     4.5958     7.9765     4.6012     2.3050     8.3008 

             Cl  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
  Cl  13    0.0000 
   C  14    6.1034     0.0000 
   C  15    3.9785     8.3049     0.0000 
   C  16    6.6566     1.3236     9.3038     0.0000 
   C  17    4.7773     9.5832     1.3235    10.5440     0.0000 



ATOMIC CHARGES
   N   1   -0.2322228183
   C   2    0.1576861314
   C   3    0.1576861314
   C   4    0.3591619426
   C   5    0.3591619426
   C   6    0.0371392853
   C   7    0.0371392853
   C   8    0.0610936807
   O   9   -0.2431862306
   O  10   -0.2431862306
   O  11   -0.4443938500
   O  12   -0.4443938500
  Cl  13   -0.0821384393
   C  14    0.2089438282
   C  15    0.2089438282
   C  16    0.0512826816
   C  17    0.0512826816


BOND ANGLES
   2    1    3  Car  Nar  Car    120.109
   1    2    5  Nar  Car   C2    120.109
   1    2    6  Nar  Car  Car    119.946
   5    2    6   C2  Car  Car    119.946
   1    3    4  Nar  Car   C2    120.376
   1    3    7  Nar  Car  Car    119.946
   4    3    7   C2  Car  Car    119.678
   3    4    9  Car   C2   O2    119.678
   3    4   12  Car   C2   O3    120.066
   9    4   12   O2   C2   O3    120.255
   2    5   10  Car   C2   O2    119.946
   2    5   11  Car   C2   O3    120.109
  10    5   11   O2   C2   O3    119.946
   2    6    8  Car  Car  Car    120.255
   3    7    8  Car  Car  Car    120.255
   7    8   13  Car  Car   Cl    120.614
   6    8    7  Car  Car  Car    119.490
   6    8   13  Car  Car   Cl    119.896
   5   11   15   C2   O3   C3    119.946
   4   12   14   C2   O3   C3    119.799
  12   14   16   O3   C3   C3    120.020
  11   15   17   O3   C3   C3    120.036


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