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Ammonium 2,4-dichlorophenoxyacetate
Ammonium 2,4-dichlorophenoxyacetate ID: API-45521
CAS:2307-55-3
Supplier:APIchem

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SMILES:Clc1c(OCC(=O)O)ccc(Cl)c1.OCCNCCO	ChemMol.com
FORMULA: C12H17Cl2NO5
MASS: 326.1731
EXACT MASS: 325.0483780
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    8.0111    10.0806     0.0000 
   O   4    6.7954    10.0806     5.1962     0.0000 
   O   5    2.0000     4.0000     6.3006     6.3006     0.0000 
   O   6    4.5826     6.2450     3.8390     5.7217     2.6458     0.0000 
   O   7    3.4641     6.0000     4.5539     4.5539     2.0000     1.7321 
   N   8    6.4759     9.2400     2.6458     2.6458     5.2400     3.6739 
   C   9    7.2234     9.7784     1.7321     3.4641     5.8050     3.8390 
   C  10    6.7954     9.7784     3.4641     1.7321     5.8050     4.5539 
   C  11    7.1371     9.4009     1.0000     4.3590     5.5189     3.2400 
   C  12    6.2400     9.4009     4.3589     1.0001     5.5188     4.7432 
   C  13    1.7320     3.0000     7.2234     7.2234     1.0000     3.4641 
   C  14    1.0000     2.6457     8.0261     7.4443     1.7320     4.3589 
   C  15    2.6457     2.6457     7.4443     8.0261     1.7320     3.6056 
   C  16    1.7320     1.7320     8.9385     8.4201     2.6457     5.1962 
   C  17    2.9999     1.7320     8.4201     8.9385     2.6457     4.5826 
   C  18    2.6457     1.0000     9.1180     9.1180     3.0000     5.2915 
   C  19    2.9999     4.5826     5.5189     6.2815     1.0000     1.7321 
   C  20    3.6055     5.5678     4.5801     5.4752     1.7320     1.0001 
   H  21    7.8125    10.2929     1.4155     3.8918     6.3423     4.2407 
   H  22    7.5427    10.2256     2.1829     3.1022     6.2325     4.4005 
   H  23    7.3249    10.2256     3.1022     2.1829     6.2325     4.7543 
   H  24    7.2300    10.2929     3.8917     1.4156     6.3422     5.1716 
   H  25    5.8808     8.6200     2.8292     2.8292     4.6200     3.1408 
   H  26    6.5294     8.8659     1.5968     4.0507     4.9481     2.7936 
   H  27    6.9394     9.0202     1.0813     4.8282     5.2196     2.7936 
   H  28    5.7788     9.0202     4.8282     1.0813     5.2196     4.7503 
   H  29    5.7788     8.8659     4.0507     1.5968     4.9481     4.1283 
   H  30    3.1408     3.1408     7.0323     8.0021     1.8397     3.2069 
   H  31    1.8397     1.8397     9.4399     8.6331     3.1408     5.7415 
   H  32    3.6200     1.8397     8.6331     9.4399     3.1408     4.8212 
   H  33    6.5813     9.9375     5.7415     0.6200     6.2700     5.9543 
   H  34    8.0643     9.9375     0.6200     5.7415     6.2700     3.7058 
   H  35    2.9561     4.0630     6.0177     6.8860     1.0813     2.1829 
   H  36    3.5888     4.8385     5.2534     6.5531     1.5968     1.4155 
   H  37    5.0104     6.8428     3.2380     5.3371     3.1408     0.6200 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    3.2400     0.0000 
   C   9    3.8390     1.0000     0.0000 
   C  10    3.8390     1.0000     1.7320     0.0000 
   C  11    3.6739     1.7321     1.0001     2.6458     0.0000 
   C  12    3.6739     1.7320     2.6457     1.0000     3.4641     0.0000 
   C  13    3.0000     6.2400     6.7954     6.7954     6.4759     6.4759 
   C  14    3.6055     6.7954     7.4443     7.2400     7.2234     6.7954 
   C  15    3.6055     6.7954     7.2400     7.4443     6.7954     7.2234 
   C  16    4.5826     7.7883     8.4201     8.2400     8.1644     7.7883 
   C  17    4.5826     7.7883     8.2400     8.4201     7.7883     8.1644 
   C  18    5.0000     8.2400     8.7828     8.7828     8.4201     8.4201 
   C  19    1.7320     4.8185     5.2400     5.5188     4.8185     5.4053 
   C  20    1.0000     3.8390     4.2400     4.5801     3.8390     4.5538 
   H  21    4.4005     1.5968     0.6200     2.1829     1.0812     3.1512 
   H  22    4.2407     1.0812     0.6199     1.4155     1.5968     2.4059 
   H  23    4.2407     1.0812     1.4155     0.6199     2.4060     1.5967 
   H  24    4.4005     1.5967     2.1828     0.6199     3.1512     1.0812 
   H  25    2.6200     0.6200     1.4158     1.4158     1.8397     1.8396 
   H  26    3.0698     1.4156     1.0813     2.4059     0.6201     3.1021 
   H  27    3.4907     2.1829     1.5968     3.1512     0.6200     3.8917 
   H  28    3.4907     2.1829     3.1512     1.5968     3.8918     0.6201 
   H  29    3.0698     1.4156     2.4059     1.0813     3.1022     0.6200 
   H  30    3.4849     6.5813     6.9508     7.2920     6.4384     7.1535 
   H  31    5.0104     8.1713     8.8460     8.5668     8.6389     8.0567 
   H  32    5.0104     8.1713     8.5668     8.8460     8.0567     8.6389 
   H  33    4.6468     3.1408     4.0130     2.2901     4.8708     1.4158 
   H  34    4.6468     3.1408     2.2901     4.0130     1.4157     4.8707 
   H  35    2.3451     5.4307     5.8265     6.1386     5.3626     6.0189 
   H  36    2.0295     4.8619     5.1685     5.6417     4.6393     5.6350 
   H  37    1.8397     3.1408     3.2380     4.0601     2.6200     4.3433 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.0000     1.7320     0.0000 
   C  16    1.7320     1.0000     2.0000     0.0000 
   C  17    1.7320     2.0000     1.0000     1.7320     0.0000 
   C  18    2.0000     1.7320     1.7320     1.0000     1.0000     0.0000 
   C  19    1.7320     2.6457     2.0000     3.4641     3.0000     3.6055 
   C  20    2.6457     3.4641     3.0000     4.3589     4.0000     4.5826 
   H  21    7.3249     8.0037     7.7252     8.9716     8.7240     9.3013 
   H  22    7.2300     7.8293     7.7252     8.8163     8.7240     9.2268 
   H  23    7.2300     7.7252     7.8293     8.7240     8.8163     9.2268 
   H  24    7.3249     7.7252     8.0037     8.7240     8.9715     9.3013 
   H  25    5.6200     6.1810     6.1810     7.1725     7.1725     7.6200 
   H  26    5.9172     6.6399     6.2824     7.5907     7.2800     7.8787 
   H  27    6.1461     6.9448     6.3914     7.8587     7.3742     8.0520 
   H  28    6.1461     6.3914     6.9448     7.3742     7.8587     8.0520 
   H  29    5.9172     6.2824     6.6399     7.2800     7.5907     7.8787 
   H  30    1.4158     2.2901     0.6201     2.6200     1.4158     2.2901 
   H  31    2.2901     1.4158     2.6200     0.6201     2.2901     1.4158 
   H  32    2.2901     2.6200     1.4158     2.2901     0.6201     1.4158 
   H  33    7.1535     7.2920     8.0021     8.2482     8.8822     8.9941 
   H  34    7.1535     8.0021     7.2920     8.8822     8.2482     8.9941 
   H  35    1.4156     2.4059     1.4332     3.1022     2.4267     3.1102 
   H  36    2.1829     3.1512     2.1944     3.8917     3.1671     3.8982 
   H  37    4.0131     4.8708     4.2101     5.7415     5.1927     5.8809 

              C  19      C  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   H  21    5.7288     4.7317     0.0000 
   H  22    5.7288     4.7317     0.7971     0.0000 
   H  23    5.8684     4.8998     1.7321     0.9350     0.0000 
   H  24    6.0991     5.1739     2.5291     1.7320     0.7970     0.0000 
   H  25    4.2100     3.2380     2.0354     1.6620     1.6620     2.0354 
   H  26    4.2905     3.2983     1.4515     1.6888     2.3121     2.9752 
   H  27    4.4485     3.5013     1.6888     2.2064     2.9753     3.6917 
   H  28    5.2125     4.4317     3.6918     2.9753     2.2064     1.6889 
   H  29    4.7988     3.9368     2.9753     2.3121     1.6888     1.4515 
   H  30    1.7733     2.7431     7.4062     7.4638     7.6375     7.8707 
   H  31    4.0130     4.8708     9.4109     9.2167     9.0733     9.0260 
   H  32    3.3533     4.3433     9.0260     9.0733     9.2167     9.4109 
   H  33    6.3492     5.6083     4.4691     3.6870     2.7806     2.0285 
   H  34    5.4271     4.5380     2.0284     2.7806     3.6870     4.4690 
   H  35    0.6200     1.5967     6.3003     6.3270     6.4844     6.7191 
   H  36    0.6200     1.0812     5.6112     5.6973     5.9347     6.2413 
   H  37    2.2901     1.4158     3.6252     3.8108     4.2144     4.6801 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.3414     0.0000 
   H  27    2.1355     0.7971     0.0000 
   H  28    2.1355     3.4641     4.2612     0.0000 
   H  29    1.3414     2.6670     3.4641     0.7971     0.0000 
   H  30    5.9770     5.9554     5.9993     6.9245     6.5537     0.0000 
   H  31    7.5613     8.0541     8.3586     7.6099     7.5753     3.2401 
   H  32    7.5613     7.5753     7.6099     8.3586     8.0541     1.6200 
   H  33    3.2380     4.5177     5.3074     1.2046     1.9203     8.0261 
   H  34    3.2380     1.9203     1.2046     5.3074     4.5177     6.8428 
   H  35    4.8246     4.8543     4.9605     5.8133     5.4143     1.1541 
   H  36    4.2754     4.1598     4.2084     5.5041     5.0179     1.7992 
   H  37    2.6458     2.1817     2.1817     4.4183     3.7415     3.8242 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8060     0.0000 
   H  33    8.4201     9.4070     0.0000 
   H  34    9.4070     8.4201     6.2700     0.0000 
   H  35    3.6871     2.7467     6.9382     5.8838     0.0000 
   H  36    4.4691     3.4185     6.6724     5.0995     0.7971     0.0000 
   H  37    6.2701     5.4400     5.6200     3.1407     2.7806     2.0285 

              H  37
              -----------
   H  37    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0797113119
  Cl   2   -0.0834930190
   O   3   -0.3937553641
   O   4   -0.3937553641
   O   5   -0.4793395650
   O   6   -0.4782563669
   O   7   -0.2471564720
   N   8   -0.3116517610
   C   9    0.0191877070
   C  10    0.0191877070
   C  11    0.0566823912
   C  12    0.0566823912
   C  13    0.1396128599
   C  14    0.0839147899
   C  15   -0.0170850467
   C  16   -0.0214783682
   C  17   -0.0398445817
   C  18    0.0425830715
   C  19    0.1857499243
   C  20    0.3427447731
   H  21    0.0446404531
   H  22    0.0446404531
   H  23    0.0446404531
   H  24    0.0446404531
   H  25    0.1220962515
   H  26    0.0569657893
   H  27    0.0569657893
   H  28    0.0569657893
   H  29    0.0569657893
   H  30    0.0654908127
   H  31    0.0647789237
   H  32    0.0633210122
   H  33    0.2094505360
   H  34    0.2094505360
   H  35    0.0815022730
   H  36    0.0815022730
   H  37    0.2951640183


BOND ANGLES
  11    3   34   C3   O3   HO    119.998
  12    4   33   C3   O3   HO    120.000
  13    5   19  Car   O3   C3    120.001
  20    6   37   C2   O3   HO    119.998
   9    8   10   C3   N3   C3    119.999
   9    8   25   C3   N3   HC    120.001
  10    8   25   C3   N3   HC    120.001
   8    9   11   N3   C3   C3    120.001
   8    9   21   N3   C3   HC    160.009
   8    9   22   N3   C3   HC     80.000
  11    9   21   C3   C3   HC     79.990
  11    9   22   C3   C3   HC    159.999
  21    9   22   HC   C3   HC     80.009
   8   10   12   N3   C3   C3    119.999
   8   10   23   N3   C3   HC     80.000
   8   10   24   N3   C3   HC    160.002
  12   10   23   C3   C3   HC    160.002
  12   10   24   C3   C3   HC     80.000
  23   10   24   HC   C3   HC     80.002
   3   11    9   O3   C3   C3    120.001
   3   11   26   O3   C3   HC    160.003
   3   11   27   O3   C3   HC     80.006
   9   11   26   C3   C3   HC     79.996
   9   11   27   C3   C3   HC    159.993
  26   11   27   HC   C3   HC     79.997
   4   12   10   O3   C3   C3    120.001
   4   12   28   O3   C3   HC     79.996
   4   12   29   O3   C3   HC    159.993
  10   12   28   C3   C3   HC    160.003
  10   12   29   C3   C3   HC     80.006
  28   12   29   HC   C3   HC     79.997
   5   13   14   O3  Car  Car    120.001
   5   13   15   O3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
   1   14   13   Cl  Car  Car    119.999
   1   14   16   Cl  Car  Car    120.001
  13   14   16  Car  Car  Car    120.001
  13   15   17  Car  Car  Car    120.001
  13   15   30  Car  Car   HC    120.002
  17   15   30  Car  Car   HC    119.997
  14   16   18  Car  Car  Car    120.001
  14   16   31  Car  Car   HC    119.997
  18   16   31  Car  Car   HC    120.002
  15   17   18  Car  Car  Car    120.001
  15   17   32  Car  Car   HC    119.997
  18   17   32  Car  Car   HC    120.002
   2   18   16   Cl  Car  Car    120.001
   2   18   17   Cl  Car  Car    120.001
  16   18   17  Car  Car  Car    119.999
   5   19   20   O3   C3   C2    120.001
   5   19   35   O3   C3   HC     80.004
   5   19   36   O3   C3   HC    160.002
  20   19   35   C2   C3   HC    159.996
  20   19   36   C2   C3   HC     79.997
  35   19   36   HC   C3   HC     79.999
   6   20    7   O3   C2   O2    120.001
   6   20   19   O3   C2   C3    119.998
   7   20   19   O2   C2   C3    120.001


TORSION ANGLES
  34    3   11    9    179.974
  34    3   11   26      0.026
  34    3   11   27      0.026
  33    4   12   10    179.974
  33    4   12   28      0.026
  33    4   12   29      0.026
  19    5   13   14    179.974
  19    5   13   15      0.026
  13    5   19   20    179.974
  13    5   19   35      0.026
  13    5   19   36      0.026
  37    6   20    7      0.026
  37    6   20   19    179.974
  10    8    9   11    179.974
  10    8    9   21      0.026
  10    8    9   22      0.026
  25    8    9   11      0.026
  25    8    9   21    179.974
  25    8    9   22    179.974
   9    8   10   12    179.974
   9    8   10   23      0.026
   9    8   10   24      0.026
  25    8   10   12      0.026
  25    8   10   23    179.974
  25    8   10   24    179.974
   8    9   11    3    179.974
   8    9   11   26      0.026
   8    9   11   27      0.026
  21    9   11    3      0.026
  21    9   11   26    179.974
  21    9   11   27    179.974
  22    9   11    3      0.026
  22    9   11   26    179.974
  22    9   11   27    179.974
   8   10   12    4    179.974
   8   10   12   28      0.026
   8   10   12   29      0.026
  23   10   12    4      0.026
  23   10   12   28    179.974
  23   10   12   29    179.974
  24   10   12    4      0.026
  24   10   12   28    179.974
  24   10   12   29    179.974
   5   13   14    1      0.026
   5   13   14   16    179.974
  15   13   14    1    179.974
  15   13   14   16      0.026
   5   13   15   17    179.974
   5   13   15   30      0.026
  14   13   15   17      0.026
  14   13   15   30    179.974
   1   14   16   18    179.974
   1   14   16   31      0.026
  13   14   16   18      0.026
  13   14   16   31    179.974
  13   15   17   18      0.026
  13   15   17   32    179.974
  30   15   17   18    179.974
  30   15   17   32      0.026
  14   16   18    2    179.974
  14   16   18   17      0.026
  31   16   18    2      0.026
  31   16   18   17    179.974
  15   17   18    2    179.974
  15   17   18   16      0.026
  32   17   18    2      0.026
  32   17   18   16    179.974
   5   19   20    6    179.974
   5   19   20    7      0.026
  35   19   20    6      0.026
  35   19   20    7    179.974
  36   19   20    6      0.026
  36   19   20    7    179.974