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ethyl 3-(6-chloropyridazin-3-yl)oxybenzoate
ethyl 3-(6-chloropyridazin-3-yl)oxybenzoate ID: AN-7158
CAS:862821-18-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nnc(Oc2cc(ccc2)C(=O)OCC)cc1	53403208
FORMULA: C13H11ClN2O3
MASS: 278.6910
EXACT MASS: 278.0458199
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      N   5      N   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    7.9373     4.3589     0.0000 
   O   4    7.5498     3.6055     1.7321     0.0000 
   N   5    2.6457     1.7320     5.2915     5.0000     0.0000 
   N   6    1.7320     2.6457     6.2450     6.0000     1.0000     0.0000 
   C   7    6.2450     2.6458     1.7320     1.7321     3.6056     4.5826 
   C   8    4.5826     1.0000     3.4641     3.0000     2.0000     3.0000 
   C   9    5.5678     1.7320     2.6458     2.0000     3.0000     4.0000 
   C  10    6.0828     3.0000     2.0000     2.6458     3.4641     4.3589 
   C  11    4.3589     1.7321     3.6055     3.6056     1.7321     2.6458 
   C  12    5.1962     2.6458     3.0000     3.4641     2.6458     3.4641 
   C  13    7.2111     3.4641     1.0000     1.0001     4.5826     5.5678 
   C  14    8.8882     5.1962     1.0000     2.0000     6.2450     7.2111 
   C  15    3.0000     1.0000     5.1962     4.5826     1.0000     1.7320 
   C  16    9.6437     6.0828     1.7320     3.0000     7.0000     7.9373 
   C  17    2.6457     1.7320     6.0828     5.2915     1.7320     2.0000 
   C  18    1.7320     2.6457     6.9282     6.2450     2.0000     1.7320 
   C  19    1.0000     3.0000     7.0000     6.5574     1.7320     1.0000 
   H  20    5.8193     1.8397     2.8292     1.7732     3.3533     4.3433 
   H  21    6.6018     3.6200     1.7732     2.8292     4.0130     4.8708 
   H  22    3.7980     1.8397     4.2100     4.2101     1.2347     2.0699 
   H  23    5.2330     3.1408     3.3533     4.0130     2.8292     3.5192 
   H  24    9.3908     5.6148     1.5967     2.1943     6.7558     7.7334 
   H  25    8.6244     4.8210     1.0812     1.4332     5.9981     6.9829 
   H  26    9.2665     5.8449     1.5200     3.0634     6.6344     7.5460 
   H  27   10.1334     6.6487     2.2901     3.6201     7.4970     8.4158 
   H  28   10.0449     6.3723     2.1114     3.0634     7.3996     8.3563 
   H  29    3.1407     1.8396     6.1647     5.2100     2.2900     2.6199 
   H  30    1.8396     3.1407     7.4716     6.7055     2.6199     2.2900 

              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    1.0000     2.0000     1.7321     0.0000 
   C  11    2.0000     1.0001     1.7321     1.7320     0.0000 
   C  12    1.7320     1.7321     2.0000     1.0000     1.0000     0.0000 
   C  13    1.0000     2.6458     1.7321     1.7320     3.0000     2.6457 
   C  14    2.6457     4.3589     3.4641     3.0000     4.5826     4.0000 
   C  15    3.4641     1.7320     2.6457     3.6056     2.0000     3.0000 
   C  16    3.4641     5.1962     4.3589     3.6055     5.2915     4.5826 
   C  17    4.3589     2.6457     3.4641     4.5826     3.0000     4.0000 
   C  18    5.1962     3.4641     4.3589     5.2915     3.6056     4.5826 
   C  19    5.2915     3.6055     4.5826     5.1962     3.4641     4.3589 
   H  20    1.4158     1.4158     0.6200     2.2901     2.2901     2.6200 
   H  21    1.4157     2.6200     2.2901     0.6200     2.2900     1.4158 
   H  22    2.6200     1.4158     2.2901     2.2901     0.6200     1.4158 
   H  23    2.2900     2.2901     2.6200     1.4158     1.4157     0.6200 
   H  24    3.1512     4.8281     3.8917     3.5889     5.1245     4.5875 
   H  25    2.4059     4.0506     3.1021     2.9561     4.3997     3.9399 
   H  26    3.1995     4.9156     4.1517     3.1879     4.9081     4.1339 
   H  27    4.0130     5.7415     4.9341     4.0601     5.7745     5.0104 
   H  28    3.8121     5.5322     4.6403     4.0750     5.7166     5.0675 
   H  29    4.4726     2.8291     3.5191     4.8212     3.3533     4.3433 
   H  30    5.7415     4.0130     4.8707     5.8808     4.2100     5.1927 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    4.3589     6.0828     0.0000 
   C  16    2.6457     1.0000     6.9282     0.0000 
   C  17    5.1962     6.9282     1.0000     7.8102     0.0000 
   C  18    6.0828     7.8102     1.7320     8.6602     1.0000     0.0000 
   C  19    6.2450     7.9373     2.0000     8.7178     1.7320     1.0000 
   H  20    1.8397     3.5192     2.8292     4.4726     3.5191     4.4726 
   H  21    1.8396     2.7431     4.2100     3.2069     5.1927     5.8808 
   H  22    3.6200     5.1927     1.7733     5.8808     2.7431     3.2069 
   H  23    3.1407     4.3433     3.3533     4.8212     4.3433     4.8212 
   H  24    2.1828     0.6200     6.5338     1.0813     7.3421     8.2505 
   H  25    1.4155     0.6200     5.7469     1.5968     6.5469     7.4596 
   H  26    2.5121     1.1766     6.6400     0.6200     7.5557     8.3675 
   H  27    3.2380     1.6200     7.4716     0.6201     8.3705     9.2024 
   H  28    2.9083     1.1766     7.2581     0.6200     8.1043     8.9863 
   H  29    5.2330     6.9559     1.4157     7.8742     0.6200     1.4158 
   H  30    6.6018     8.3333     2.2900     9.2024     1.4158     0.6200 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    4.8212     0.0000 
   H  21    5.7415     2.8059     0.0000 
   H  22    2.9436     2.8059     2.8059     0.0000 
   H  23    4.4726     3.2400     1.6200     1.6199     0.0000 
   H  24    8.4274     3.8653     3.3572     5.7400     4.9496     0.0000 
   H  25    7.6548     3.0690     2.8258     5.0188     4.3562     0.7971 
   H  26    8.3631     4.3482     2.7290     5.4779     4.3206     1.5201 
   H  27    9.2231     5.0728     3.6056     6.3493     5.1927     1.6310 
   H  28    9.1009     4.6766     3.7269     6.3190     5.3469     0.8924 
   H  29    2.2900     3.4641     5.4399     3.1864     4.7431     7.3281 
   H  30    1.4157     4.9340     6.4759     3.8242     5.4399     8.7549 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.7880     0.0000 
   H  27    2.2129     0.8768     0.0000 
   H  28    1.6343     1.2399     0.8769     0.0000 
   H  29    6.5312     7.6654     8.4530     8.1251     0.0000 
   H  30    7.9604     8.9274     9.7539     9.5098     1.6200     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0601055537
   O   2   -0.4366136262
   O   3   -0.4614331696
   O   4   -0.2449595760
   N   5   -0.1097621036
   N   6   -0.1341327407
   C   7    0.0624637234
   C   8    0.1311972860
   C   9   -0.0052997361
   C  10   -0.0475405191
   C  11   -0.0192251769
   C  12   -0.0575101331
   C  13    0.3392927806
   C  14    0.0899855344
   C  15    0.2397627303
   C  16   -0.0305776018
   C  17    0.0047866734
   C  18   -0.0179594879
   C  19    0.1517245418
   H  20    0.0662351259
   H  21    0.0625667387
   H  22    0.0654207294
   H  23    0.0618914570
   H  24    0.0694562700
   H  25    0.0694562700
   H  26    0.0262270903
   H  27    0.0262270903
   H  28    0.0262270903
   H  29    0.0672129153
   H  30    0.0649853772


BOND ANGLES
   8    2   15  Car   O3  Car    120.001
  13    3   14   C2   O3   C3    120.001
   6    5   15  Nar  Nar  Car    120.001
   5    6   19  Nar  Nar  Car    120.001
   9    7   10  Car  Car  Car    120.001
   9    7   13  Car  Car   C2    119.998
  10    7   13  Car  Car   C2    120.001
   2    8    9   O3  Car  Car    120.001
   2    8   11   O3  Car  Car    120.001
   9    8   11  Car  Car  Car    119.998
   7    9    8  Car  Car  Car    119.998
   7    9   20  Car  Car   HC    120.000
   8    9   20  Car  Car   HC    120.002
   7   10   12  Car  Car  Car    120.001
   7   10   21  Car  Car   HC    119.998
  12   10   21  Car  Car   HC    120.002
   8   11   12  Car  Car  Car    120.001
   8   11   22  Car  Car   HC    119.998
  12   11   22  Car  Car   HC    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   23  Car  Car   HC    120.002
  11   12   23  Car  Car   HC    119.998
   3   13    4   O3   C2   O2    120.001
   3   13    7   O3   C2  Car    120.001
   4   13    7   O2   C2  Car    119.998
   3   14   16   O3   C3   C3    120.001
   3   14   24   O3   C3   HC    159.996
   3   14   25   O3   C3   HC     79.997
  16   14   24   C3   C3   HC     80.004
  16   14   25   C3   C3   HC    160.002
  24   14   25   HC   C3   HC     79.999
   2   15    5   O3  Car  Nar    120.001
   2   15   17   O3  Car  Car    120.001
   5   15   17  Nar  Car  Car    119.999
  14   16   26   C3   C3   HC     90.001
  14   16   27   C3   C3   HC    179.974
  14   16   28   C3   C3   HC     89.999
  26   16   27   HC   C3   HC     89.995
  26   16   28   HC   C3   HC    179.974
  27   16   28   HC   C3   HC     90.005
  15   17   18  Car  Car  Car    120.001
  15   17   29  Car  Car   HC    119.998
  18   17   29  Car  Car   HC    120.002
  17   18   19  Car  Car  Car    120.001
  17   18   30  Car  Car   HC    120.002
  19   18   30  Car  Car   HC    119.998
   1   19    6   Cl  Car  Nar    120.001
   1   19   18   Cl  Car  Car    120.001
   6   19   18  Nar  Car  Car    119.999


TORSION ANGLES
  15    2    8    9    179.974
  15    2    8   11      0.026
   8    2   15    5      0.026
   8    2   15   17    179.974
  14    3   13    4      0.026
  14    3   13    7    179.974
  13    3   14   16    179.974
  13    3   14   24      0.026
  13    3   14   25      0.026
  15    5    6   19      0.026
   6    5   15    2    179.974
   6    5   15   17      0.026
   5    6   19    1    179.974
   5    6   19   18      0.026
  10    7    9    8      0.026
  10    7    9   20    179.974
  13    7    9    8    179.974
  13    7    9   20      0.026
   9    7   10   12      0.026
   9    7   10   21    179.974
  13    7   10   12    179.974
  13    7   10   21      0.026
   9    7   13    3    179.974
   9    7   13    4      0.026
  10    7   13    3      0.026
  10    7   13    4    179.974
   2    8    9    7    179.974
   2    8    9   20      0.026
  11    8    9    7      0.026
  11    8    9   20    179.974
   2    8   11   12    179.974
   2    8   11   22      0.026
   9    8   11   12      0.026
   9    8   11   22    179.974
   7   10   12   11      0.026
   7   10   12   23    179.974
  21   10   12   11    179.974
  21   10   12   23      0.026
   8   11   12   10      0.026
   8   11   12   23    179.974
  22   11   12   10    179.974
  22   11   12   23      0.026
   3   14   16   26      0.026
   3   14   16   27      0.026
   3   14   16   28    179.974
  24   14   16   26    179.974
  24   14   16   27    179.974
  24   14   16   28      0.026
  25   14   16   26    179.974
  25   14   16   27    179.974
  25   14   16   28      0.026
   2   15   17   18    179.974
   2   15   17   29      0.026
   5   15   17   18      0.026
   5   15   17   29    179.974
  15   17   18   19      0.026
  15   17   18   30    179.974
  29   17   18   19    179.974
  29   17   18   30      0.026
  17   18   19    1    179.974
  17   18   19    6      0.026
  30   18   19    1      0.026
  30   18   19    6    179.974