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Tebuconazole
Tebuconazole ID: API-28643
CAS:107534-96-3
Supplier:APIchem

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SMILES:Clc1ccc(CCC(O)(C(C)(C)C)Cn2ncnc2)cc1	ChemMol.com
FORMULA: C16H22ClN3O
MASS: 307.8184
EXACT MASS: 307.1451400
INTERATOMIC DISTANCES

             Cl   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.5016     0.0000 
   N   3    5.2031     2.6457     0.0000 
   N   4    5.6400     3.6269     1.0001     0.0000 
   N   5    4.0760     3.7472     1.6181     1.6180     0.0000 
   C   6    5.5678     1.0000     1.7320     2.6768     3.0609     0.0000 
   C   7    6.5574     1.4142     2.3942     3.1790     3.9072     1.0000 
   C   8    4.5826     1.4142     1.5060     2.4948     2.3391     1.0000 
   C   9    5.8079     2.0000     1.0000     1.7821     2.5876     1.0000 
   C  10    7.5498     2.2361     3.2348     3.8791     4.8129     2.0000 
   C  11    6.5014     1.0000     3.1196     4.0119     4.4653     1.4142 
   C  12    6.7625     2.2361     1.9318     2.4733     3.5487     1.4142 
   C  13    4.0000     1.5060     2.4495     3.4020     2.8642     1.7320 
   C  14    3.0000     2.5036     2.8754     3.6922     2.7030     2.6457 
   C  15    4.2048     2.7475     1.0000     1.6181     1.0000     2.0886 
   C  16    2.6457     3.1623     2.6084     3.2158     1.9175     3.0000 
   C  17    2.6457     3.0880     3.8730     4.6886     3.6108     3.4641 
   C  18    5.0345     4.1840     1.6181     1.0000     1.0000     3.3318 
   C  19    1.7320     4.1231     3.4745     3.9243     2.4040     4.0000 
   C  20    1.7320     4.0664     4.5020     5.2001     3.8911     4.3589 
   C  21    1.0000     4.5020     4.3363     4.8734     3.3928     4.5826 
   H  22    4.0630     1.9934     1.4738     2.3631     1.8409     1.5967 
   H  23    4.8385     1.8413     0.8898     1.8856     1.9812     1.0812 
   H  24    6.2147     2.5914     1.0812     1.4934     2.6728     1.5968 
   H  25    6.3586     1.9885     1.5967     2.2511     3.2017     1.0813 
   H  26    6.1690     2.0358     1.3426     2.0144     2.9498     1.0698 
   H  27    7.6458     2.5738     2.9981     3.5126     4.6120     2.0939 
   H  28    8.1660     2.8044     3.7950     4.3721     5.3911     2.6200 
   H  29    7.5040     2.0358     3.5649     4.3041     5.0819     2.0939 
   H  30    7.1213     1.6200     3.5256     4.3501     4.9598     1.9038 
   H  31    6.5436     1.1766     3.6354     4.5621     4.8827     1.9038 
   H  32    5.8815     0.3800     2.7933     3.7465     4.0059     1.0698 
   H  33    6.9592     2.8044     1.8699     2.1560     3.4555     1.9038 
   H  34    7.3605     2.5738     2.5358     2.9908     4.1538     1.9038 
   H  35    4.5875     0.9207     2.5785     3.5730     3.2923     1.4155 
   H  36    3.9399     1.6769     3.0676     4.0220     3.4182     2.1829 
   H  37    4.9829     0.6200     2.8292     3.8292     3.6818     1.4158 
   H  38    3.8379     2.4193     1.4537     2.2160     1.4537     1.9696 
   H  39    3.1408     3.0981     2.0626     2.6055     1.3217     2.7431 
   H  40    3.1407     2.9743     4.1871     5.0643     4.1125     3.5191 
   H  41    5.2898     4.8029     2.2161     1.4537     1.4537     3.9408 
   H  42    1.8397     4.5759     3.5761     3.8709     2.2701     4.3433 
   H  43    1.8396     4.4929     5.1055     5.8174     4.5076     4.8707 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.4142     1.4142     0.0000 
   C  10    1.0000     3.0000     2.2361     0.0000 
   C  11    1.0000     2.2361     2.2361     1.4142     0.0000 
   C  12    1.0000     2.2361     1.0000     1.4142     2.0000     0.0000 
   C  13    2.6457     1.0000     2.3942     3.6055     2.5036     3.1196 
   C  14    3.6055     1.7320     3.1196     4.5826     3.5026     3.9664 
   C  15    2.9869     1.3428     1.7820     3.9345     3.4797     2.7812 
   C  16    4.0000     2.0000     3.1623     5.0000     4.1231     4.1231 
   C  17    4.3589     2.6457     4.0576     5.2915     4.0664     4.8439 
   C  18    3.9998     2.8642     2.5877     4.7849     4.7332     3.4049 
   C  19    5.0000     3.0000     4.1231     6.0000     5.0990     5.0990 
   C  20    5.2915     3.4641     4.8439     6.2450     5.0533     5.6977 
   C  21    5.5678     3.6055     4.8715     6.5574     5.5016     5.8079 
   H  22    2.5913     0.6200     1.7679     3.5889     2.8529     2.7001 
   H  23    1.9884     0.6200     0.9736     2.9561     2.4849     1.9320 
   H  24    1.7680     1.9935     0.6201     2.3879     2.7002     0.9800 
   H  25    0.9737     1.8413     0.6200     1.6513     1.9320     0.4040 
   H  26    1.1766     1.7042     0.3800     1.9038     2.0939     0.6200 
   H  27    1.1766     3.0634     2.0358     0.6200     1.9038     1.0698 
   H  28    1.6200     3.6200     2.8044     0.6200     1.9038     1.9038 
   H  29    1.1766     3.0634     2.5738     0.6200     1.0698     1.9038 
   H  30    1.1766     2.8044     2.5738     1.0698     0.6200     2.0939 
   H  31    1.6200     2.5738     2.8044     1.9038     0.6200     2.6200 
   H  32    1.1766     1.7042     2.0358     1.9038     0.6200     2.0939 
   H  33    1.6200     2.5738     1.1766     1.9038     2.6200     0.6200 
   H  34    1.1766     2.8044     1.6200     1.0698     2.0939     0.6200 
   H  35    2.1997     1.0812     2.2715     3.1102     1.9190     2.8275 
   H  36    2.9967     1.5968     2.9527     3.8982     2.6509     3.5963 
   H  37    2.0194     1.3894     2.3716     2.8552     1.5679     2.7746 
   H  38    2.9490     1.0307     1.9763     3.9387     3.2665     2.9534 
   H  39    3.7289     1.7733     2.7296     4.7206     3.9973     3.7189 
   H  40    4.3317     2.8291     4.2334     5.2100     3.9021     4.9297 
   H  41    4.5751     3.4825     3.1610     5.3229     5.3357     3.9235 
   H  42    5.3371     3.3533     4.3348     6.3328     5.5280     5.3301 
   H  43    5.7744     4.0130     5.4094     6.7055     5.4595     6.2355 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.9791     2.0875     0.0000 
   C  16    1.7320     1.0000     1.6385     0.0000 
   C  17    1.7320     1.0000     3.0776     1.7320     0.0000 
   C  18    3.5966     3.6108     1.6181     2.8998     4.5574     0.0000 
   C  19    2.6457     1.7320     2.4750     1.0000     2.0000     3.3928 
   C  20    2.6457     1.7320     3.5934     2.0000     1.0000     4.8860 
   C  21    3.0000     2.0000     3.3525     1.7320     1.7320     4.3867 
   H  22    1.0813     1.4156     0.9030     1.4332     2.4059     2.5172 
   H  23    1.5968     2.1829     1.0101     2.1944     3.1512     2.3435 
   H  24    2.9878     3.6539     2.0508     3.5808     4.6156     2.4336 
   H  25    2.7471     3.5732     2.3986     3.7192     4.4636     3.1347 
   H  26    2.6488     3.4317     2.1616     3.5248     4.3461     2.8847 
   H  27    3.8024     4.7390     3.8091     5.0383     5.5256     4.4642 
   H  28    4.2100     5.1927     4.5334     5.6200     5.8808     5.3082 
   H  29    3.5086     4.5067     4.1498     5.0383     5.1222     5.1605 
   H  30    3.1229     4.1222     3.9924     4.7270     4.6776     5.1424 
   H  31    2.6112     3.5803     3.8843     4.3156     4.0016     5.2325 
   H  32    1.8848     2.8831     3.0076     3.5248     3.4584     4.3739 
   H  33    3.5256     4.2930     2.8291     4.3156     5.2188     3.1411 
   H  34    3.6354     4.5229     3.4009     4.7270     5.3673     3.9540 
   H  35    0.6200     1.5967     2.3362     2.3451     2.1829     3.9186 
   H  36    0.6200     1.0812     2.5756     2.0295     1.4155     4.1930 
   H  37    1.0605     2.0127     2.7056     2.7898     2.4990     4.2536 
   H  38    1.4132     1.4766     0.6199     1.1952     2.4728     2.2160 
   H  39    1.8397     1.4158     1.0669     0.6201     2.2901     2.2889 
   H  40    1.8396     1.4157     3.4833     2.2900     0.6200     5.0264 
   H  41    4.1939     4.1457     2.2160     3.3652     5.0643     0.6200 
   H  42    3.1408     2.2901     2.5908     1.4158     2.6200     3.2039 
   H  43    3.1407     2.2900     4.2080     2.6199     1.4158     5.5037 

              C  19      C  20      C  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7320     0.0000 
   C  21    1.0000     1.0000     0.0000 
   H  22    2.4267     3.1022     3.1102     0.0000 
   H  23    3.1671     3.8917     3.8982     0.7971     0.0000 
   H  24    4.4995     5.3599     5.3103     2.2581     1.4712     0.0000 
   H  25    4.6962     5.3052     5.4046     2.2963     1.5291     0.7971 
   H  26    4.4927     5.1622     5.2246     2.1148     1.3306     0.6064 
   H  27    6.0319     6.4445     6.6677     3.6057     2.8923     2.0307 
   H  28    6.6200     6.8428     7.1725     4.2079     3.5650     2.8816 
   H  29    6.0319     6.1022     6.5047     3.6780     3.1432     2.8370 
   H  30    5.7083     5.6675     6.1215     3.4243     2.9842     2.9416 
   H  31    5.2559     5.0013     5.5514     3.1665     2.9251     3.2982 
   H  32    4.4927     4.4407     4.8818     2.3067     2.0525     2.5882 
   H  33    5.2559     6.0196     6.0357     2.9414     2.1447     0.7889 
   H  34    5.7083     6.2489     6.3982     3.2981     2.5423     1.5238 
   H  35    3.2657     3.1512     3.5889     1.4515     1.6888     2.8905 
   H  36    2.8113     2.4059     2.9561     1.6889     2.2064     3.5596 
   H  37    3.7026     3.4887     3.9879     1.8467     1.9532     2.9881 
   H  38    2.1474     3.0492     2.9234     0.4263     1.0237     2.3869 
   H  39    1.4158     2.6200     2.2901     1.1541     1.7992     3.0847 
   H  40    2.6199     1.4158     2.2900     2.7169     3.3946     4.8225 
   H  41    3.7313     5.3147     4.7311     3.1187     2.9629     2.9437 
   H  42    0.6201     2.2901     1.4158     2.7467     3.4185     4.6413 
   H  43    2.2900     0.6200     1.4157     3.6870     4.4690     5.9400 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.2545     0.0000 
   H  27    1.4159     1.6640     0.0000 
   H  28    2.1987     2.4531     0.8768     0.0000 
   H  29    2.0537     2.2910     1.2400     0.8768     0.0000 
   H  30    2.1448     2.3532     1.6640     1.4142     0.5374     0.0000 
   H  31    2.5424     2.6924     2.4531     2.2910     1.4142     0.8768 
   H  32    1.9064     2.0000     2.2910     2.4531     1.6640     1.2400 
   H  33    0.8252     0.8768     1.4142     2.2910     2.4531     2.6924 
   H  34    1.0151     1.2400     0.5374     1.4142     1.6640     2.0000 
   H  35    2.4934     2.4498     3.3756     3.6980     2.9531     2.5386 
   H  36    3.2455     3.1756     4.1727     4.4781     3.7080     3.2627 
   H  37    2.4834     2.4853     3.1876     3.4179     2.6291     2.1791 
   H  38    2.5515     2.3453     3.9108     4.5546     4.0622     3.8290 
   H  39    3.3197     3.1047     4.6907     5.3371     4.8306     4.5759 
   H  40    4.5703     4.4845     5.5083     5.7744     4.9714     4.4929 
   H  41    3.6813     3.4364     4.9663     5.8247     5.7246     5.7291 
   H  42    4.9334     4.7128     6.3105     6.9508     6.4152     6.1260 
   H  43    5.8486     5.7168     6.9399     7.2920     6.5219     6.0642 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    3.2400     2.6924     0.0000 
   H  34    2.6924     2.3532     0.8768     0.0000 
   H  35    1.9925     1.2997     3.3099     3.2797     0.0000 
   H  36    2.6116     2.0440     4.0483     4.0684     0.7971     0.0000 
   H  37    1.5679     0.9679     3.3086     3.1604     0.4457     1.0837 
   H  38    3.5914     2.7291     3.1214     3.5656     1.8523     1.9864 
   H  39    4.2742     3.4333     3.8456     4.3348     2.3980     2.2860 
   H  40    3.7466     3.3219     5.3609     5.4094     2.1355     1.3413 
   H  41    5.8436     4.9884     3.6006     4.4438     4.5324     4.7824 
   H  42    5.7314     4.9354     5.4193     5.9480     3.7574     3.3700 
   H  43    5.3495     4.8586     6.5818     6.7713     3.5955     2.8161 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    2.2606     0.0000 
   H  39    2.8368     0.7831     0.0000 
   H  40    2.3570     2.8645     2.8059     0.0000 
   H  41    4.8719     2.7973     2.7753     5.5594     0.0000 
   H  42    4.2009     2.4020     1.6200     3.2400     3.4513     0.0000 
   H  43    3.8930     3.6554     3.2400     1.6200     5.9258     2.8059 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835412722
   O   2   -0.3862170227
   N   3   -0.2492531915
   N   4   -0.1583276397
   N   5   -0.2228316173
   C   6    0.0906249151
   C   7   -0.0071500324
   C   8   -0.0177772917
   C   9    0.0724835017
   C  10   -0.0573894506
   C  11   -0.0573894506
   C  12   -0.0573894506
   C  13   -0.0250049085
   C  14   -0.0471778429
   C  15    0.1143501254
   C  16   -0.0571943223
   C  17   -0.0571943223
   C  18    0.1379468613
   C  19   -0.0431311583
   C  20   -0.0431311583
   C  21    0.0409928451
   H  22    0.0296738073
   H  23    0.0296738073
   H  24    0.0537926767
   H  25    0.0537926767
   H  26    0.0235797987
   H  27    0.0235797987
   H  28    0.0235797987
   H  29    0.0235797987
   H  30    0.0235797987
   H  31    0.0235797987
   H  32    0.0235797987
   H  33    0.0235797987
   H  34    0.0235797987
   H  35    0.0314075414
   H  36    0.0314075414
   H  37    0.2102610752
   H  38    0.1043522226
   H  39    0.0620720277
   H  40    0.0620720277
   H  41    0.1065483267
   H  42    0.0632149823
   H  43    0.0632149823


BOND ANGLES
   6    2   37   C3   O3   HO    120.002
   4    3    9  Nar  Nar   C3    126.004
   4    3   15  Nar  Nar  Car    107.993
   9    3   15   C3  Nar  Car    126.002
   3    4   18  Nar  Nar  Car    108.004
  15    5   18  Car  Nar  Car    108.003
   2    6    7   O3   C3   C3     90.000
   2    6    8   O3   C3   C3     90.000
   2    6    9   O3   C3   C3    179.974
   7    6    8   C3   C3   C3    179.974
   7    6    9   C3   C3   C3     90.000
   8    6    9   C3   C3   C3     90.000
   6    7   10   C3   C3   C3    179.974
   6    7   11   C3   C3   C3     90.000
   6    7   12   C3   C3   C3     90.000
  10    7   11   C3   C3   C3     90.000
  10    7   12   C3   C3   C3     90.000
  11    7   12   C3   C3   C3    179.974
   6    8   13   C3   C3   C3    120.001
   6    8   22   C3   C3   HC    159.996
   6    8   23   C3   C3   HC     79.997
  13    8   22   C3   C3   HC     80.004
  13    8   23   C3   C3   HC    160.002
  22    8   23   HC   C3   HC     79.999
   3    9    6  Nar   C3   C3    120.001
   3    9   24  Nar   C3   HC     79.992
   3    9   25  Nar   C3   HC    159.993
   6    9   24   C3   C3   HC    160.007
   6    9   25   C3   C3   HC     80.006
  24    9   25   HC   C3   HC     80.001
   7   10   27   C3   C3   HC     90.000
   7   10   28   C3   C3   HC    179.974
   7   10   29   C3   C3   HC     90.000
  27   10   28   HC   C3   HC     90.000
  27   10   29   HC   C3   HC    179.974
  28   10   29   HC   C3   HC     90.000
   7   11   30   C3   C3   HC     90.000
   7   11   31   C3   C3   HC    179.974
   7   11   32   C3   C3   HC     90.000
  30   11   31   HC   C3   HC     90.000
  30   11   32   HC   C3   HC    179.974
  31   11   32   HC   C3   HC     90.000
   7   12   26   C3   C3   HC     90.000
   7   12   33   C3   C3   HC    179.974
   7   12   34   C3   C3   HC     90.000
  26   12   33   HC   C3   HC     90.000
  26   12   34   HC   C3   HC    179.974
  33   12   34   HC   C3   HC     90.000
   8   13   14   C3   C3  Car    120.001
   8   13   35   C3   C3   HC     79.995
   8   13   36   C3   C3   HC    160.002
  14   13   35  Car   C3   HC    160.004
  14   13   36  Car   C3   HC     79.997
  35   13   36   HC   C3   HC     80.007
  13   14   16   C3  Car  Car    120.001
  13   14   17   C3  Car  Car    120.001
  16   14   17  Car  Car  Car    119.999
   3   15    5  Nar  Car  Nar    108.000
   3   15   38  Nar  Car   HC    125.997
   5   15   38  Nar  Car   HC    126.003
  14   16   19  Car  Car  Car    120.001
  14   16   39  Car  Car   HC    120.002
  19   16   39  Car  Car   HC    119.997
  14   17   20  Car  Car  Car    120.001
  14   17   40  Car  Car   HC    119.998
  20   17   40  Car  Car   HC    120.002
   4   18    5  Nar  Car  Nar    108.001
   4   18   41  Nar  Car   HC    126.002
   5   18   41  Nar  Car   HC    125.997
  16   19   21  Car  Car  Car    120.001
  16   19   42  Car  Car   HC    119.997
  21   19   42  Car  Car   HC    120.002
  17   20   21  Car  Car  Car    120.001
  17   20   43  Car  Car   HC    120.002
  21   20   43  Car  Car   HC    119.998
   1   21   19   Cl  Car  Car    120.001
   1   21   20   Cl  Car  Car    120.001
  19   21   20  Car  Car  Car    119.999


TORSION ANGLES
  37    2    6    7    179.974
  37    2    6    8      0.026
  37    2    6    9    180.000
   9    3    4   18    179.974
  15    3    4   18      0.026
   4    3    9    6    179.974
   4    3    9   24      0.026
   4    3    9   25      0.026
  15    3    9    6      0.026
  15    3    9   24    179.974
  15    3    9   25    179.974
   4    3   15    5      0.026
   4    3   15   38    179.974
   9    3   15    5    179.974
   9    3   15   38      0.026
   3    4   18    5      0.026
   3    4   18   41    179.974
  18    5   15    3      0.026
  18    5   15   38    179.974
  15    5   18    4      0.026
  15    5   18   41    179.974
   2    6    7   10    180.000
   2    6    7   11      0.026
   2    6    7   12    179.974
   8    6    7   10    180.000
   8    6    7   11    180.000
   8    6    7   12    180.000
   9    6    7   10    180.000
   9    6    7   11    179.974
   9    6    7   12      0.026
   2    6    8   13      0.026
   2    6    8   22    179.974
   2    6    8   23    179.974
   7    6    8   13    180.000
   7    6    8   22    180.000
   7    6    8   23    180.000
   9    6    8   13    179.974
   9    6    8   22      0.026
   9    6    8   23      0.026
   2    6    9    3    180.000
   2    6    9   24    180.000
   2    6    9   25    180.000
   7    6    9    3    179.974
   7    6    9   24      0.026
   7    6    9   25      0.026
   8    6    9    3      0.026
   8    6    9   24    179.974
   8    6    9   25    179.974
   6    7   10   27    180.000
   6    7   10   28    180.000
   6    7   10   29    180.000
  11    7   10   27    179.974
  11    7   10   28    180.000
  11    7   10   29      0.026
  12    7   10   27      0.026
  12    7   10   28    180.000
  12    7   10   29    179.974
   6    7   11   30    179.974
   6    7   11   31    180.000
   6    7   11   32      0.026
  10    7   11   30      0.026
  10    7   11   31    180.000
  10    7   11   32    179.974
  12    7   11   30    180.000
  12    7   11   31    180.000
  12    7   11   32    180.000
   6    7   12   26      0.026
   6    7   12   33    180.000
   6    7   12   34    179.974
  10    7   12   26    179.974
  10    7   12   33    180.000
  10    7   12   34      0.026
  11    7   12   26    180.000
  11    7   12   33    180.000
  11    7   12   34    180.000
   6    8   13   14    179.974
   6    8   13   35      0.026
   6    8   13   36      0.026
  22    8   13   14      0.026
  22    8   13   35    179.974
  22    8   13   36    179.974
  23    8   13   14      0.026
  23    8   13   35    179.974
  23    8   13   36    179.974
   8   13   14   16      0.026
   8   13   14   17    179.974
  35   13   14   16    179.974
  35   13   14   17      0.026
  36   13   14   16    179.974
  36   13   14   17      0.026
  13   14   16   19    179.974
  13   14   16   39      0.026
  17   14   16   19      0.026
  17   14   16   39    179.974
  13   14   17   20    179.974
  13   14   17   40      0.026
  16   14   17   20      0.026
  16   14   17   40    179.974
  14   16   19   21      0.026
  14   16   19   42    179.974
  39   16   19   21    179.974
  39   16   19   42      0.026
  14   17   20   21      0.026
  14   17   20   43    179.974
  40   17   20   21    179.974
  40   17   20   43      0.026
  16   19   21    1    179.974
  16   19   21   20      0.026
  42   19   21    1      0.026
  42   19   21   20    179.974
  17   20   21    1    179.974
  17   20   21   19      0.026
  43   20   21    1      0.026
  43   20   21   19    179.974


CHIRAL ATOMS
  43   20   21   19    179.974