Sign In Join Free

Products Information

Clodinafop-propargyl
Clodinafop-propargyl ID: API-28863
CAS:105512-06-9
Supplier:APIchem

Get a quote


SMILES:Clc1cc(F)c(Oc2ccc(O[C@H](C)C(=O)OCC#C)cc2)nc1	ChemMol.com
FORMULA: C17H13ClFNO4
MASS: 349.7408
EXACT MASS: 349.0517138
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    6.9282     6.0000     0.0000 
   O   4    4.0000     2.0000     4.0000     0.0000 
   O   5    9.5394     8.1854     2.6458     6.2450     0.0000 
   O   6    8.7178     8.0000     2.0000     6.0000     1.7321     0.0000 
   N   7    2.6457     2.6458     4.3589     1.7321     6.9283     6.2450 
   C   8    7.8102     6.5574     1.0000     4.5826     1.7321     1.7320 
   C   9    6.0828     5.0000     1.0000     3.0000     3.4641     3.0000 
   C  10    7.9373     6.2450     1.7321     4.3589     2.0000     2.6458 
   C  11    5.1962     4.5826     1.7320     2.6457     4.3589     3.6055 
   C  12    6.2450     4.5826     1.7320     2.6457     3.6056     3.6055 
   C  13    4.5826     3.0000     3.0000     1.0000     5.2915     5.0000 
   C  14    4.3589     3.6055     2.6457     1.7320     5.1962     4.5826 
   C  15    5.5677     3.6055     2.6457     1.7320     4.5826     4.5826 
   C  16    8.6602     7.5498     1.7320     5.5678     1.0001     1.0000 
   C  17    3.0000     1.7320     4.5826     1.0000     7.0000     6.5574 
   C  18    2.6458     1.0000     5.5678     1.7320     7.9373     7.5498 
   C  19    1.7320     1.7321     6.2450     2.6458     8.7178     8.1854 
   C  20   10.3923     9.1652     3.4641     7.2111     1.0000     2.0000 
   C  21    1.0000     2.6458     6.0828     3.0000     8.6603     7.9373 
   C  22    1.7320     3.0000     5.1962     2.6458     7.8103     7.0000 
   C  23   11.2694     9.8489     4.3589     7.9373     1.7320     3.0000 
   C  24   12.1655    10.5830     5.2915     8.7178     2.6457     4.0000 
   H  25    7.7952     6.8179     0.8743     4.8212     1.8397     1.2347 
   H  26    7.3294     5.6452     1.5201     3.7437     2.5558     2.9083 
   H  27    8.0774     6.1257     2.2901     4.3318     2.3716     3.2380 
   H  28    8.5469     6.8484     2.1115     4.9753     1.4956     2.5121 
   H  29    5.2330     5.0104     1.8397     3.1408     4.4727     3.4849 
   H  30    6.8429     5.0104     1.8397     3.1408     3.2069     3.4849 
   H  31    3.7979     3.4849     3.1408     1.8397     5.7415     5.0104 
   H  32    5.8193     3.4849     3.1408     1.8397     4.8212     5.0104 
   H  33    1.8396     1.8397     6.8428     3.1408     9.2901     8.7923 
   H  34   10.8013     9.7024     3.8917     7.7334     1.5967     2.1943 
   H  35   10.0050     8.9627     3.1021     6.9829     1.0812     1.4332 
   H  36    1.8397     3.6200     5.2330     3.1408     7.8743     6.9386 
   H  37   12.7289    11.0591     5.8808     9.2230     3.2379     4.6200 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.1962     0.0000 
   C   9    3.4641     1.7320     0.0000 
   C  10    5.2916     1.0001     2.0000     0.0000 
   C  11    2.6458     2.6457     1.0000     3.0000     0.0000 
   C  12    3.6056     2.0000     1.0000     1.7321     1.7320     0.0000 
   C  13    2.0000     3.6055     2.0000     3.4641     1.7320     1.7320 
   C  14    1.7321     3.4641     1.7320     3.6056     1.0000     2.0000 
   C  15    3.0000     3.0000     1.7320     2.6458     2.0000     1.0000 
   C  16    6.0828     1.0000     2.6457     1.7321     3.4641     3.0000 
   C  17    1.0001     5.2915     3.6055     5.1962     3.0000     3.4641 
   C  18    1.7321     6.2450     4.5826     6.0828     4.0000     4.3589 
   C  19    2.0000     7.0000     5.2915     6.9283     4.5826     5.1962 
   C  20    7.8103     2.6458     4.3589     3.0000     5.1962     4.5826 
   C  21    1.7320     6.9282     5.1962     7.0000     4.3589     5.2915 
   C  22    1.0000     6.0828     4.3589     6.2450     3.4641     4.5826 
   C  23    8.6603     3.4641     5.1962     3.6055     6.0828     5.2915 
   C  24    9.5394     4.3589     6.0828     4.3589     7.0000     6.0828 
   H  25    5.2330     0.6200     1.8397     1.6200     2.6008     2.3716 
   H  26    4.6842     1.1766     1.4956     0.6200     2.4825     1.1121 
   H  27    5.4429     1.6200     2.3716     0.6200     3.3533     1.8397 
   H  28    5.9015     1.1767     2.5558     0.6200     3.5505     2.3521 
   H  29    2.8292     2.8292     1.4158     3.3533     0.6201     2.2901 
   H  30    4.2101     1.7733     1.4158     1.2347     2.2901     0.6201 
   H  31    1.2347     4.0130     2.2901     4.2101     1.4158     2.6200 
   H  32    3.3533     3.3533     2.2901     2.8292     2.6200     1.4158 
   H  33    2.6200     7.5792     5.8809     7.4716     5.1927     5.7415 
   H  34    8.2506     3.1512     4.8281     3.5889     5.6148     5.1245 
   H  35    7.4597     2.4059     4.0506     2.9561     4.8210     4.3997 
   H  36    1.4157     6.1647     4.4726     6.4222     3.5192     4.8212 
   H  37   10.0958     4.9340     6.6486     4.8707     7.5792     6.6018 

              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    4.5826     4.3589     4.0000     0.0000 
   C  17    1.7320     2.0000     2.6457     6.2450     0.0000 
   C  18    2.6457     3.0000     3.4641     7.2111     1.0000     0.0000 
   C  19    3.4641     3.6056     4.3589     7.9373     1.7321     1.0001 
   C  20    6.2450     6.0828     5.5678     1.7321     7.9373     8.8882 
   C  21    3.6056     3.4641     4.5826     7.8102     2.0000     1.7321 
   C  22    3.0000     2.6458     4.0000     6.9282     1.7321     2.0000 
   C  23    7.0000     6.9282     6.2450     2.6458     8.7178     9.6437 
   C  24    7.8102     7.8102     7.0000     3.6056     9.5394    10.4403 
   H  25    3.8242     3.5191     3.3533     0.8743     5.4428     6.4222 
   H  26    2.8442     3.0148     2.0403     2.1114     4.5762     5.4651 
   H  27    3.5192     3.8242     2.6009     2.2901     5.2330     6.0634 
   H  28    4.0841     4.2047     3.2567     1.5201     5.8161     6.7008 
   H  29    2.2901     1.4158     2.6200     3.5192     3.3533     4.3433 
   H  30    2.2901     2.6200     1.4158     2.7431     4.0130     4.8708 
   H  31    1.4158     0.6201     2.2901     4.8708     1.7733     2.7431 
   H  32    1.4158     2.2901     0.6201     4.3433     2.8292     3.5192 
   H  33    4.0131     4.2101     4.8708     8.5255     2.2901     1.4158 
   H  34    6.7558     6.5338     6.1177     2.1829     8.4274     9.3908 
   H  35    5.9981     5.7469     5.3983     1.4155     7.6548     8.6244 
   H  36    3.3533     2.8292     4.3433     6.9559     2.2901     2.6200 
   H  37    8.3333     8.3704     7.4970     4.2100    10.0650    10.9510 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    9.6437     0.0000 
   C  21    1.0000     9.5394     0.0000 
   C  22    1.7320     8.6603     1.0000     0.0000 
   C  23   10.4403     1.0000    10.3923     9.5394     0.0000 
   C  24   11.2694     2.0000    11.2694    10.4403     1.0000     0.0000 
   H  25    7.1151     2.6009     6.9559     6.0634     3.5192     4.4726 
   H  26    6.3083     3.5505     6.3870     5.6452     4.2047     4.9753 
   H  27    6.9559     3.3533     7.1151     6.4222     3.8242     4.4726 
   H  28    7.5482     2.4825     7.6142     6.8485     3.0148     3.7437 
   H  29    4.8212     5.2331     4.4726     3.5191     6.1648     7.1151 
   H  30    5.7415     4.2029     5.8809     5.1928     4.8399     5.5843 
   H  31    3.2069     6.6019     2.9435     2.0699     7.4716     8.3705 
   H  32    4.4727     5.8193     4.8213     4.3434     6.4222     7.1151 
   H  33    0.6200    10.2247     1.4158     2.2901    11.0075    11.8231 
   H  34   10.1194     0.6200     9.9726     9.0712     1.0813     1.9884 
   H  35    9.3390     0.6200     9.1797     8.2754     1.5968     2.5913 
   H  36    2.2900     8.6824     1.4158     0.6200     9.5919    10.5178 
   H  37   11.7968     2.6199    11.8230    11.0075     1.6199     0.6200 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.7346     0.0000 
   H  27    2.2400     0.8768     0.0000 
   H  28    1.7346     1.2399     0.8768     0.0000 
   H  29    2.6458     2.8996     3.7760     3.8537     0.0000 
   H  30    2.2701     0.6534     1.2346     1.8414     2.8060     0.0000 
   H  31    4.0131     3.6260     4.4422     4.8032     1.6200     3.2401 
   H  32    3.7759     2.2732     2.6457     3.4074     3.2401     1.6200 
   H  33    7.7106     6.8522     7.4716     8.0911     5.4400     6.2701 
   H  34    3.0175     4.1207     3.9640     3.0901     5.5966     4.7740 
   H  35    2.2280     3.4423     3.4017     2.5289     4.7998     4.0920 
   H  36    6.0828     5.8406     6.6526     7.0104     3.4641     5.4400 
   H  37    5.0728     5.4903     4.9340     4.2513     7.7106     6.0827 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    2.8060     0.0000 
   H  33    3.8242     4.9341     0.0000 
   H  34    7.0292     6.3937    10.7084     0.0000 
   H  35    6.2361     5.7092     9.9311     0.7971     0.0000 
   H  36    2.2145     4.7432     2.8059     9.0599     8.2630     0.0000 
   H  37    8.9385     7.5792    12.3423     2.5854     3.2096    11.0983 

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



ATOMIC CHARGES
  Cl   1   -0.0818811125
   F   2   -0.1998474466
   O   3   -0.4779143032
   O   4   -0.4356686654
   O   5   -0.4491524034
   O   6   -0.2466287902
   N   7   -0.2170956052
   C   8    0.1932616377
   C   9    0.1219212698
   C  10   -0.0171496946
   C  11   -0.0164346347
   C  12   -0.0164346347
   C  13    0.1306872245
   C  14   -0.0158153417
   C  15   -0.0158153417
   C  16    0.3488899101
   C  17    0.2565701171
   C  18    0.1863656728
   C  19   -0.0013234771
   C  20    0.1526528228
   C  21    0.0619944069
   C  22    0.0498729380
   C  23   -0.0646972512
   C  24   -0.1158211119
   H  25    0.0848746576
   H  26    0.0270661080
   H  27    0.0270661080
   H  28    0.0270661080
   H  29    0.0655150007
   H  30    0.0655150007
   H  31    0.0655343490
   H  32    0.0655343490
   H  33    0.0662952093
   H  34    0.0837705669
   H  35    0.0837705669
   H  36    0.0845529207
   H  37    0.1229028698


BOND ANGLES
   8    3    9   C3   O3  Car    120.001
  13    4   17  Car   O3  Car    120.001
  16    5   20   C2   O3   C3    119.998
  17    7   22  Car  Nar  Car    120.001
   3    8   10   O3   C3   C3    120.001
   3    8   16   O3   C3   C2    120.001
   3    8   25   O3   C3   HC     60.002
  10    8   16   C3   C3   C2    119.998
  10    8   25   C3   C3   HC    179.974
  16    8   25   C2   C3   HC     59.998
   3    9   11   O3  Car  Car    120.001
   3    9   12   O3  Car  Car    120.001
  11    9   12  Car  Car  Car    119.999
   8   10   26   C3   C3   HC     89.996
   8   10   27   C3   C3   HC    179.974
   8   10   28   C3   C3   HC     90.004
  26   10   27   HC   C3   HC     90.000
  26   10   28   HC   C3   HC    179.974
  27   10   28   HC   C3   HC     90.000
   9   11   14  Car  Car  Car    120.001
   9   11   29  Car  Car   HC    120.002
  14   11   29  Car  Car   HC    119.997
   9   12   15  Car  Car  Car    120.001
   9   12   30  Car  Car   HC    120.002
  15   12   30  Car  Car   HC    119.997
   4   13   14   O3  Car  Car    120.001
   4   13   15   O3  Car  Car    120.001
  14   13   15  Car  Car  Car    119.999
  11   14   13  Car  Car  Car    120.001
  11   14   31  Car  Car   HC    119.997
  13   14   31  Car  Car   HC    120.002
  12   15   13  Car  Car  Car    120.001
  12   15   32  Car  Car   HC    119.997
  13   15   32  Car  Car   HC    120.002
   5   16    6   O3   C2   O2    120.001
   5   16    8   O3   C2   C3    119.998
   6   16    8   O2   C2   C3    120.001
   4   17    7   O3  Car  Nar    120.001
   4   17   18   O3  Car  Car    120.001
   7   17   18  Nar  Car  Car    119.998
   2   18   17    F  Car  Car    120.001
   2   18   19    F  Car  Car    120.001
  17   18   19  Car  Car  Car    119.998
  18   19   21  Car  Car  Car    120.001
  18   19   33  Car  Car   HC    119.998
  21   19   33  Car  Car   HC    120.001
   5   20   23   O3   C3   C1    120.001
   5   20   34   O3   C3   HC    159.996
   5   20   35   O3   C3   HC     79.997
  23   20   34   C1   C3   HC     80.004
  23   20   35   C1   C3   HC    160.002
  34   20   35   HC   C3   HC     79.999
   1   21   19   Cl  Car  Car    119.999
   1   21   22   Cl  Car  Car    120.001
  19   21   22  Car  Car  Car    120.001
   7   22   21  Nar  Car  Car    120.001
   7   22   36  Nar  Car   HC    119.998
  21   22   36  Car  Car   HC    120.002
  20   23   24   C3   C1   C1    179.974
  23   24   37   C1   C1   HC    179.974


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


CHIRAL ATOMS
  20   23   24   37      0.026