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ethyl 2,4-dichloro-6-methyl-pyridine-3-carboxylate
ethyl 2,4-dichloro-6-methyl-pyridine-3-carboxylate ID: AN-35611
CAS:86129-63-7
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(c(Cl)nc(c1)C)C(=O)OCC	604813
FORMULA: C9H9Cl2NO2
MASS: 234.0793
EXACT MASS: 233.0010339
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    1.7320     3.0000     0.0000 
   O   4    3.0000     1.7320     1.7321     0.0000 
   N   5    3.0000     1.7320     3.4641     3.0000     0.0000 
   C   6    1.7321     1.7320     1.7321     1.7320     1.7320     0.0000 
   C   7    2.6458     2.6457     3.6056     3.6055     1.0000     2.0000 
   C   8    1.0000     2.6458     2.0000     2.6458     2.0000     1.0001 
   C   9    1.7320     3.0000     3.0000     3.4641     1.7321     1.7321 
   C  10    2.6458     1.0000     2.6458     2.0000     1.0000     1.0000 
   C  11    2.0000     2.0000     1.0001     1.0000     2.6457     1.0000 
   C  12    2.6457     3.6056     1.0000     2.0000     4.3589     2.6458 
   C  13    3.4641     3.4641     4.5826     4.5826     1.7320     3.0000 
   C  14    3.0000     4.5826     1.7320     3.0000     5.1962     3.4641 
   H  15    1.8397     3.6200     3.3533     4.0130     2.2901     2.2901 
   H  16    3.2657     3.8981     1.5967     2.1943     4.8281     3.1512 
   H  17    2.8113     3.1102     1.0812     1.4332     4.0506     2.4059 
   H  18    3.8121     3.1995     4.7390     4.5067     1.5200     3.0634 
   H  19    4.0131     4.0130     5.1927     5.1927     2.2901     3.6200 
   H  20    3.1995     3.8121     4.5067     4.7390     2.1114     3.0634 
   H  21    2.4825     4.5067     1.5200     3.0634     4.9156     3.1995 
   H  22    3.3533     5.1927     2.2900     3.6200     5.7415     4.0130 
   H  23    3.5505     4.7390     2.1114     3.0634     5.5322     3.8121 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0001     1.0000     0.0000 
   C  10    1.7320     1.7321     2.0000     0.0000 
   C  11    3.0000     1.7321     2.6458     1.7320     0.0000 
   C  12    4.5826     3.0000     4.0000     3.4641     1.7321     0.0000 
   C  13    1.0000     2.6458     1.7321     2.6457     4.0000     5.5678 
   C  14    5.2915     3.6055     4.5826     4.3589     2.6458     1.0000 
   H  15    1.4158     1.4158     0.6200     2.6200     3.1408     4.3433 
   H  16    5.1245     3.5889     4.5875     3.8917     2.1829     0.6200 
   H  17    4.3997     2.9561     3.9399     3.1021     1.4155     0.6200 
   H  18    1.1766     2.9083     2.1115     2.5121     4.0478     5.6972 
   H  19    1.6200     3.2380     2.2901     3.2380     4.6200     6.1810 
   H  20    1.1766     2.5121     1.5201     2.9083     4.0478     5.5055 
   H  21    4.9081     3.1879     4.1339     4.1517     2.5121     1.1766 
   H  22    5.7745     4.0601     5.0104     4.9340     3.2380     1.6199 
   H  23    5.7166     4.0750     5.0675     4.6403     2.9083     1.1766 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2450     0.0000 
   H  15    1.8397     4.8212     0.0000 
   H  16    6.1177     1.0813     4.9496     0.0000 
   H  17    5.3983     1.5968     4.3562     0.7971     0.0000 
   H  18    0.6200     6.4446     2.3470     6.2146     5.4629     0.0000 
   H  19    0.6200     6.8428     2.2901     6.7344     6.0177     0.8768 
   H  20    0.6200     6.1022     1.4245     6.0827     5.4046     1.2400 
   H  21    5.8323     0.6200     4.3206     1.5201     1.7880     6.0772 
   H  22    6.7056     0.6200     5.1927     1.6309     2.2128     6.9399 
   H  23    6.6898     0.6200     5.3469     0.8924     1.6343     6.8484 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    6.4167     5.6452     0.0000 
   H  22    7.2920     6.5219     0.8768     0.0000 
   H  23    7.2968     6.5859     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0825448549
  Cl   2   -0.0611039633
   O   3   -0.4613360127
   O   4   -0.2448026246
   N   5   -0.2395222660
   C   6    0.1139236751
   C   7    0.0413187290
   C   8    0.0595557026
   C   9   -0.0214090351
   C  10    0.1448594920
   C  11    0.3435556096
   C  12    0.0899873457
   C  13   -0.0222602096
   C  14   -0.0305775941
   H  15    0.0650125436
   H  16    0.0694562774
   H  17    0.0694562774
   H  18    0.0292498790
   H  19    0.0292498790
   H  20    0.0292498790
   H  21    0.0262270903
   H  22    0.0262270903
   H  23    0.0262270903


BOND ANGLES
  11    3   12   C2   O3   C3    119.998
   7    5   10  Car  Nar  Car    120.001
   8    6   10  Car  Car  Car    120.001
   8    6   11  Car  Car   C2    119.998
  10    6   11  Car  Car   C2    120.001
   5    7    9  Nar  Car  Car    120.001
   5    7   13  Nar  Car   C3    120.001
   9    7   13  Car  Car   C3    119.998
   1    8    6   Cl  Car  Car    120.001
   1    8    9   Cl  Car  Car    120.001
   6    8    9  Car  Car  Car    119.998
   7    9    8  Car  Car  Car    119.998
   7    9   15  Car  Car   HC    120.000
   8    9   15  Car  Car   HC    120.002
   2   10    5   Cl  Car  Nar    120.001
   2   10    6   Cl  Car  Car    119.999
   5   10    6  Nar  Car  Car    120.001
   3   11    4   O3   C2   O2    120.001
   3   11    6   O3   C2  Car    119.998
   4   11    6   O2   C2  Car    120.001
   3   12   14   O3   C3   C3    120.001
   3   12   16   O3   C3   HC    159.996
   3   12   17   O3   C3   HC     79.997
  14   12   16   C3   C3   HC     80.004
  14   12   17   C3   C3   HC    160.002
  16   12   17   HC   C3   HC     79.999
   7   13   18  Car   C3   HC     90.000
   7   13   19  Car   C3   HC    179.974
   7   13   20  Car   C3   HC     90.000
  18   13   19   HC   C3   HC     90.000
  18   13   20   HC   C3   HC    179.974
  19   13   20   HC   C3   HC     90.000
  12   14   21   C3   C3   HC     90.001
  12   14   22   C3   C3   HC    179.974
  12   14   23   C3   C3   HC     89.999
  21   14   22   HC   C3   HC     90.000
  21   14   23   HC   C3   HC    179.974
  22   14   23   HC   C3   HC     90.000


TORSION ANGLES
  12    3   11    4      0.026
  12    3   11    6    179.974
  11    3   12   14    179.974
  11    3   12   16      0.026
  11    3   12   17      0.026
  10    5    7    9      0.026
  10    5    7   13    179.974
   7    5   10    2    179.974
   7    5   10    6      0.026
  10    6    8    1    179.974
  10    6    8    9      0.026
  11    6    8    1      0.026
  11    6    8    9    179.974
   8    6   10    2    179.974
   8    6   10    5      0.026
  11    6   10    2      0.026
  11    6   10    5    179.974
   8    6   11    3      0.026
   8    6   11    4    179.974
  10    6   11    3    179.974
  10    6   11    4      0.026
   5    7    9    8      0.026
   5    7    9   15    179.974
  13    7    9    8    179.974
  13    7    9   15      0.026
   5    7   13   18      0.026
   5    7   13   19    180.000
   5    7   13   20    179.974
   9    7   13   18    179.974
   9    7   13   19    180.000
   9    7   13   20      0.026
   1    8    9    7    179.974
   1    8    9   15      0.026
   6    8    9    7      0.026
   6    8    9   15    179.974
   3   12   14   21      0.026
   3   12   14   22    179.974
   3   12   14   23    179.974
  16   12   14   21    179.974
  16   12   14   22      0.026
  16   12   14   23      0.026
  17   12   14   21    179.974
  17   12   14   22      0.026
  17   12   14   23      0.026