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Flumioxazin
Flumioxazin ID: API-28940
CAS:103361-09-7
Supplier:APIchem

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SMILES:Fc1c(N2C(=O)C3=C(CCCC3)C2=O)cc2N(C(=O)COc2c1)CC#C	ChemMol.com
FORMULA: C19H15FN2O4
MASS: 354.3318
EXACT MASS: 354.1015852
INTERATOMIC DISTANCES

              F   1      O   2      O   3      O   4      O   5      N   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    1.2731     0.0000 
   O   3    3.7123     3.5105     0.0000 
   O   4    3.4922     4.6518     4.6639     0.0000 
   O   5    5.6380     6.5297     4.9008     2.7151     0.0000 
   N   6    2.0000     1.7764     1.7763     4.0415     5.2622     0.0000 
   N   7    4.0415     4.8194     3.2799     2.0693     1.7701     3.4922 
   C   8    2.8139     1.7764     2.5818     5.5923     6.8439     1.6095 
   C   9    3.3737     2.5819     1.7763     5.5952     6.4448     1.6095 
   C  10    4.3584     3.4783     2.2532     6.5171     7.1348     2.5961 
   C  11    3.4739     2.2533     3.4782     6.5121     7.8430     2.5962 
   C  12    4.4364     3.2419     3.7443     7.3194     8.4192     3.3000 
   C  13    4.8110     3.7444     3.2418     7.3216     8.0981     3.3000 
   C  14    1.8351     1.0000     2.5788     4.6919     6.1848     0.9941 
   C  15    2.9905     2.5788     1.0000     4.6974     5.4512     0.9941 
   C  16    1.7320     2.1683     2.1682     3.0416     4.4272     1.0000 
   C  17    2.6457     3.1645     1.9834     2.6903     3.5302     1.7320 
   C  18    3.0000     3.8158     2.9120     1.7761     2.7151     2.6458 
   C  19    1.0000     1.9834     3.1645     2.6799     4.6528     1.7320 
   C  20    2.6458     3.7139     3.7139     1.0416     3.0692     3.0000 
   C  21    1.7320     2.9120     3.8157     1.7603     4.0692     2.6457 
   C  22    4.6536     5.5858     4.3215     1.8002     0.9999     4.4241 
   C  23    4.4241     5.5138     4.9204     1.0416     1.7702     4.6536 
   C  24    4.6176     5.1920     2.9065     3.0693     2.0483     3.6309 
   C  25    5.6040     6.1909     3.7011     3.6784     1.7779     4.6072 
   C  26    6.5945     7.1901     4.5769     4.4319     2.0313     5.5919 
   H  27    3.0083     1.7470     3.6616     6.2125     7.7352     2.4829 
   H  28    3.8031     2.5370     4.0978     6.9898     8.4201     3.1598 
   H  29    4.9681     4.0978     2.5370     6.9966     7.4333     3.1598 
   H  30    4.3896     3.6617     1.7470     6.2202     6.6474     2.4829 
   H  31    4.5209     3.2710     4.2778     7.5908     8.8460     3.6388 
   H  32    5.0533     3.8490     4.1915     7.9230     8.9512     3.8923 
   H  33    5.3154     4.1916     3.8489     7.9245     8.7155     3.8923 
   H  34    5.2856     4.2779     3.2709     7.5953     8.1711     3.6387 
   H  35    3.1407     3.4806     1.5047     3.1851     3.5800     1.8396 
   H  36    1.8396     3.1029     4.4134     1.8548     4.4105     3.1407 
   H  37    5.0430     6.1230     5.3394     1.6387     1.4610     5.2049 
   H  38    4.6083     5.7663     5.4657     1.1173     2.2272     5.0650 
   H  39    4.0949     4.6029     2.3484     3.0190     2.5533     3.0148 
   H  40    4.8688     5.3044     2.6208     3.6567     2.5557     3.6395 
   H  41    7.2099     7.8097     5.1427     4.9431     2.3936     6.2048 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    5.0756     0.0000 
   C   9    4.7127     1.0000     0.0000 
   C  10    5.4582     1.7320     1.0000     0.0000 
   C  11    6.0742     1.0000     1.7320     2.0000     0.0000 
   C  12    6.6691     1.7320     2.0000     1.7320     1.0000     0.0000 
   C  13    6.3973     2.0000     1.7320     1.0000     1.7320     1.0000 
   C  14    4.4217     0.9942     1.6118     2.5576     1.8228     2.6956 
   C  15    3.7195     1.6117     0.9941     1.8227     2.5576     2.9792 
   C  16    2.6799     2.5788     2.5788     3.5400     3.5400     4.2911 
   C  17    1.7603     3.3235     3.0518     3.8981     4.3197     4.9539 
   C  18    1.0416     4.2551     4.0465     4.8977     5.2395     5.9216 
   C  19    3.0415     3.0519     3.3235     4.3196     3.8982     4.7759 
   C  20    1.7760     4.5574     4.5574     5.4877     5.4878     6.2818 
   C  21    2.6902     4.0464     4.2550     5.2394     4.8977     5.7735 
   C  22    1.0416     6.0278     5.7242     6.4918     7.0200     7.6589 
   C  23    1.8002     6.2538     6.1111     6.9662     7.2150     7.9522 
   C  24    1.0001     5.1039     4.5582     5.1590     6.0959     6.5573 
   C  25    1.7320     6.0385     5.4266     5.9383     7.0210     7.4236 
   C  26    2.6458     6.9912     6.3339     6.7757     7.9642     8.3199 
   H  27    5.9674     1.0812     2.0295     2.5068     0.6200     1.5968 
   H  28    6.6500     1.5967     2.3451     2.5068     0.6200     1.0813 
   H  29    5.8091     2.3451     1.5968     0.6200     2.5068     2.0295 
   H  30    5.0133     2.0295     1.0813     0.6200     2.5068     2.3451 
   H  31    7.0833     2.0296     2.5069     2.3451     1.0813     0.6200 
   H  32    7.2130     2.3451     2.5069     2.0296     1.5967     0.6200 
   H  33    7.0171     2.5068     2.3451     1.5967     2.0295     1.0813 
   H  34    6.5178     2.5068     2.0295     1.0812     2.3451     1.5968 
   H  35    1.8548     3.3194     2.8658     3.6084     4.3165     4.8415 
   H  36    3.1850     4.4328     4.7387     5.7336     5.2214     6.1386 
   H  37    2.0980     6.8116     6.6211     7.4463     7.7824     8.4955 
   H  38    2.4124     6.6448     6.5720     7.4561     7.5840     8.3618 
   H  39    1.0812     4.4847     3.9558     4.5908     5.4776     5.9525 
   H  40    1.5968     5.0038     4.3566     4.8574     5.9759     6.3503 
   H  41    3.2380     7.5880     6.9093     7.3154     8.5555     8.8867 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.9792     0.0000 
   C  15    2.6955     1.6095     0.0000 
   C  16    4.2911     1.7763     1.7763     0.0000 
   C  17    4.7759     2.6707     2.0845     1.0000     0.0000 
   C  18    5.7735     3.5072     3.0843     1.7321     1.0001     0.0000 
   C  19    4.9539     2.0845     2.6707     1.0000     1.7320     2.0000 
   C  20    6.2818     3.6729     3.6729     2.0000     1.7321     1.0000 
   C  21    5.9215     3.0841     3.5071     1.7320     2.0000     1.7321 
   C  22    7.4223     5.3064     4.7345     3.5322     2.7088     1.8001 
   C  23    7.8405     5.4219     5.1535     3.6767     3.0694     2.0694 
   C  24    6.1422     4.6184     3.5838     3.0315     2.0316     1.7702 
   C  25    6.9350     5.5988     4.4783     4.0315     3.0315     2.6863 
   C  26    7.7757     6.5852     5.4099     5.0315     4.0316     3.6469 
   H  27    2.3451     1.5645     2.6824     3.3405     4.2084     5.0701 
   H  28    2.0295     2.3101     3.1756     4.0710     4.8910     5.7889 
   H  29    1.0812     3.1757     2.3101     4.0710     4.3373     5.3293 
   H  30    1.5967     2.6825     1.5646     3.3406     3.5499     4.5384 
   H  31    1.5967     2.9037     3.4520     4.6031     5.3421     6.2838 
   H  32    1.0813     3.3147     3.5000     4.8883     5.5179     6.4956 
   H  33    0.6200     3.5000     3.3146     4.8882     5.3933     6.3901 
   H  34    0.6200     3.4520     2.9036     4.6030     4.9786     5.9779 
   H  35    4.5425     2.8319     1.8718     1.4158     0.6200     1.4158 
   H  36    6.3630     3.4459     4.0485     2.2901     2.6200     2.2901 
   H  37    8.3436     6.0022     5.6488     4.2427     3.5693     2.5785 
   H  38    8.3041     5.7708     5.6351     4.0707     3.5631     2.5712 
   H  39    5.5649     4.0045     2.9750     2.4569     1.4641     1.4458 
   H  40    5.8539     4.6330     3.4225     3.1955     2.2242     2.2164 
   H  41    8.3147     7.1986     5.9986     5.6515     4.6516     4.2515 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.7321     0.0000 
   C  21    1.0000     1.0001     0.0000 
   C  22    3.6767     2.0693     3.0694     0.0000 
   C  23    3.5322     1.8001     2.7088     1.0417     0.0000 
   C  24    3.6413     2.6838     3.5022     1.7702     2.7153     0.0000 
   C  25    4.6197     3.5079     4.4009     2.0245     3.0659     1.0000 
   C  26    5.6058     4.4055     5.3359     2.6578     3.6644     2.0000 
   H  27    3.5499     5.2105     4.5383     6.8682     6.9768     6.0909 
   H  28    4.3373     5.9792     5.3292     7.5793     7.7317     6.7006 
   H  29    4.8910     5.9792     5.7888     6.8499     7.3876     5.4172 
   H  30    4.2085     5.2105     5.0701     6.0537     6.5934     4.6418 
   H  31    4.9787     6.5639     5.9779     8.0502     8.2798     7.0342 
   H  32    5.3933     6.8837     6.3900     8.2145     8.5375     7.0527 
   H  33    5.5179     6.8837     6.4955     8.0423     8.4560     6.7530 
   H  34    5.3420     6.5638     6.2836     7.5550     8.0457     6.1695 
   H  35    2.2901     2.2901     2.6200     2.8838     3.4193     1.7969 
   H  36    1.4158     1.4158     0.6200     3.4192     2.8838     4.0513 
   H  37    4.1438     2.4123     3.3287     1.1173     0.6199     2.8872 
   H  38    3.7896     2.0980     2.8770     1.6388     0.6200     3.3353 
   H  39    3.1426     2.4352     3.1341     2.0710     2.8790     0.6200 
   H  40    3.9295     3.1846     3.9251     2.3824     3.3352     0.6200 
   H  41    6.2194     4.9816     5.9262     3.1475     4.1145     2.6200 

              C  25      C  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   C  25    0.0000 
   C  26    1.0000     0.0000 
   H  27    7.0477     8.0151     0.0000 
   H  28    7.6323     8.5793     0.7971     0.0000 
   H  29    6.1283     6.9113     3.0556     2.9499     0.0000 
   H  30    5.3828     6.1971     2.9499     3.0557     0.7971     0.0000 
   H  31    7.9256     8.8403     1.5279     0.7848     2.6463     2.9532 
   H  32    7.8907     8.7627     2.1652     1.5278     2.1562     2.6464 
   H  33    7.5337     8.3612     2.6463     2.1562     1.5278     2.1652 
   H  34    6.9009     7.6930     2.9532     2.6463     0.7846     1.5278 
   H  35    2.7676     3.7537     4.2943     4.9150     3.9850     3.1881 
   H  36    4.9140     5.8210     4.8078     5.6048     6.3001     5.6029 
   H  37    3.0338     3.4746     7.5619     8.3093     7.8421     7.0453 
   H  38    3.6588     4.2013     7.3061     8.0769     7.8994     7.1094 
   H  39    1.5968     2.5913     5.4712     6.0814     4.8801     4.0945 
   H  40    1.0812     1.9883     6.0337     6.5910     5.0566     4.3051 
   H  41    1.6200     0.6200     8.6186     9.1721     7.4229     6.7271 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    0.7970     0.0000 
   H  33    1.5278     0.7848     0.0000 
   H  34    2.1652     1.5279     0.7971     0.0000 
   H  35    5.2849     5.3714     5.1623     4.6749     0.0000 
   H  36    6.2921     6.7584     6.9194     6.7576     3.2400     0.0000 
   H  37    8.8406     9.0731     8.9617     8.5214     3.8573     3.4915 
   H  38    8.6585     8.9573     8.9151     8.5373     3.9610     2.9209 
   H  39    6.4221     6.4565     6.1793     5.6193     1.1779     3.7186 
   H  40    6.8602     6.8116     6.4532     5.8261     1.8247     4.5025 
   H  41    9.4160     9.3162     8.8921     8.2069     4.3683     6.3972 

              H  37      H  38      H  39      H  40      H  41
              -------------------------------------------------------
   H  37    0.0000 
   H  38    0.7983     0.0000 
   H  39    3.1655     3.4872     0.0000 
   H  40    3.4972     3.9552     0.7972     0.0000 
   H  41    3.8543     4.6150     3.2097     2.5854     0.0000 



ATOMIC CHARGES
   F   1   -0.2034016177
   O   2   -0.2695273438
   O   3   -0.2695273438
   O   4   -0.4808003552
   O   5   -0.2714809511
   N   6   -0.2000362435
   N   7   -0.2536356872
   C   8    0.0233582322
   C   9    0.0233582322
   C  10   -0.0223061173
   C  11   -0.0223061173
   C  12   -0.0485912288
   C  13   -0.0485912288
   C  14    0.2539916864
   C  15    0.2539916864
   C  16    0.0816037345
   C  17   -0.0119664216
   C  18    0.0810699737
   C  19    0.1487011451
   C  20    0.1453679583
   C  21    0.0190307542
   C  22    0.2583073712
   C  23    0.1657946019
   C  24    0.0809860907
   C  25   -0.0860421860
   C  26   -0.1175777485
   H  27    0.0314878222
   H  28    0.0314878222
   H  29    0.0314878222
   H  30    0.0314878222
   H  31    0.0268510986
   H  32    0.0268510986
   H  33    0.0268510986
   H  34    0.0268510986
   H  35    0.0656941027
   H  36    0.0684080844
   H  37    0.0794975050
   H  38    0.0794975050
   H  39    0.0604651771
   H  40    0.0604651771
   H  41    0.1228458891


BOND ANGLES
  20    4   23  Car   O3   C3    119.558
  14    6   15   C2  Nam   C2    108.101
  14    6   16   C2  Nam  Car    125.945
  15    6   16   C2  Nam  Car    125.954
  18    7   22  Car  Nam   C2    119.563
  18    7   24  Car  Nam   C3    120.217
  22    7   24   C2  Nam   C3    120.220
   9    8   11   C2   C2   C3    120.001
   9    8   14   C2   C2   C2    107.853
  11    8   14   C3   C2   C2    132.146
   8    9   10   C2   C2   C3    119.999
   8    9   15   C2   C2   C2    107.852
  10    9   15   C3   C2   C2    132.149
   9   10   13   C2   C3   C3    120.001
   9   10   29   C2   C3   HC    160.002
   9   10   30   C2   C3   HC     80.004
  13   10   29   C3   C3   HC     79.997
  13   10   30   C3   C3   HC    159.996
  29   10   30   HC   C3   HC     79.999
   8   11   12   C2   C3   C3    120.001
   8   11   27   C2   C3   HC     79.997
   8   11   28   C2   C3   HC    159.996
  12   11   27   C3   C3   HC    160.002
  12   11   28   C3   C3   HC     80.004
  27   11   28   HC   C3   HC     79.999
  11   12   13   C3   C3   C3    119.999
  11   12   31   C3   C3   HC     80.006
  11   12   32   C3   C3   HC    159.996
  13   12   31   C3   C3   HC    159.996
  13   12   32   C3   C3   HC     80.006
  31   12   32   HC   C3   HC     79.990
  10   13   12   C3   C3   C3    120.001
  10   13   33   C3   C3   HC    159.996
  10   13   34   C3   C3   HC     79.997
  12   13   33   C3   C3   HC     80.004
  12   13   34   C3   C3   HC    160.002
  33   13   34   HC   C3   HC     79.999
   2   14    6   O2   C2  Nam    125.954
   2   14    8   O2   C2   C2    125.954
   6   14    8  Nam   C2   C2    108.092
   3   15    6   O2   C2  Nam    125.946
   3   15    9   O2   C2   C2    125.952
   6   15    9  Nam   C2   C2    108.102
   6   16   17  Nam  Car  Car    119.999
   6   16   19  Nam  Car  Car    120.001
  17   16   19  Car  Car  Car    120.001
  16   17   18  Car  Car  Car    120.001
  16   17   35  Car  Car   HC    120.001
  18   17   35  Car  Car   HC    119.998
   7   18   17  Nam  Car  Car    119.120
   7   18   20  Nam  Car  Car    120.882
  17   18   20  Car  Car  Car    119.998
   1   19   16    F  Car  Car    120.001
   1   19   21    F  Car  Car    119.999
  16   19   21  Car  Car  Car    120.001
   4   20   18   O3  Car  Car    120.886
   4   20   21   O3  Car  Car    119.116
  18   20   21  Car  Car  Car    119.998
  19   21   20  Car  Car  Car    120.001
  19   21   36  Car  Car   HC    120.001
  20   21   36  Car  Car   HC    119.998
   5   22    7   O2   C2  Nam    120.223
   5   22   23   O2   C2   C3    120.222
   7   22   23  Nam   C2   C3    119.555
   4   23   22   O3   C3   C2    119.555
   4   23   37   O3   C3   HC    160.299
   4   23   38   O3   C3   HC     80.145
  22   23   37   C2   C3   HC     80.146
  22   23   38   C2   C3   HC    160.300
  37   23   38   HC   C3   HC     80.154
   7   24   25  Nam   C3   C1    119.994
   7   24   39  Nam   C3   HC     79.994
   7   24   40  Nam   C3   HC    160.008
  25   24   39   C1   C3   HC    160.012
  25   24   40   C1   C3   HC     79.998
  39   24   40   HC   C3   HC     80.014
  24   25   26   C3   C1   C1    179.974
  25   26   41   C1   C1   HC    179.974


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