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Products Information


ID: 1701407900
Supplier:Focus Synthesis LLC.

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SMILES:c1(c(c(OC(C)C)ccc1Br)F)CCC(=O)OCC	
FORMULA: C14H18BrFO3
MASS: 333.1933
EXACT MASS: 332.0423347
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8231     0.0000 
   C   3    1.4325     0.8331     0.0000 
   C   4    0.8287     1.4268     2.1889     0.0000 
   C   5    0.8157     1.4231     1.6512     1.4239     0.0000 
   O   6    2.1798     1.4311     0.8172     2.8579     2.4684     0.0000 
   C   7    2.0288     2.2762     3.1089     1.3053     2.7236     3.5747 
   C   8    1.6493     1.4332     0.8250     2.4779     1.4312     1.4231 
   O   9    2.2804     2.7609     3.5770     1.4523     2.7970     4.1540 
   C  10    1.4273     1.6547     1.4352     2.1844     0.8280     2.1821 
   C  11    1.3076     1.4481     2.2804     0.8193     2.0838     2.7622 
   F  12    1.4275     0.8215     1.4314     1.6476     2.1739     1.6530 
  Br  13    1.4268     2.1816     2.4797     1.6489     0.8285     3.2969 
   O  14    2.7365     2.8060     3.6127     2.0930     3.4840     3.9370 
   C  15    2.8522     2.1839     1.4197     3.5941     2.9664     0.8243 
   C  16    3.4518     3.6008     4.4170     2.7291     4.1511     4.7571 
   C  17    2.9627     2.4724     1.6394     3.7727     2.8451     1.4273 
   C  18    3.5893     2.8577     2.1708     4.2844     3.7692     1.4265 
   C  19    4.1587     4.2016     4.9877     3.4852     4.8947     5.2269 

              C   7      C   8      O   9      C  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.6051     0.0000 
   O   9    0.8248     3.9291     0.0000 
   C  10    3.4495     0.8303     3.6015     0.0000 
   C  11    0.8289     2.8028     1.4325     2.7296     0.0000 
   F  12    1.9707     2.1827     2.6471     2.4762     1.2148     0.0000 
  Br  13    2.8965     2.1857     2.7256     1.4278     2.4494     2.8544 
   O  14    0.8262     4.2126     1.4279     4.1624     1.4351     2.2845 
   C  15    4.3876     1.6401     4.9394     2.4705     3.5687     2.4773 
   C  16    1.4292     4.9878     1.6512     4.8763     2.1862     3.1044 
   C  17    4.7482     1.4139     5.1957     2.1710     3.9195     2.9728 
   C  18    4.9441     2.4609     5.5628     3.2912     4.1512     2.9785 
   C  19    2.1816     5.6219     2.4761     5.5853     2.8586     3.6014 

             Br  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Br  13    0.0000 
   O  14    3.7137     0.0000 
   C  15    3.7744     4.7612     0.0000 
   C  16    4.2676     0.8202     5.5813     0.0000 
   C  17    3.5831     5.2277     0.8261     6.0396     0.0000 
   C  18    4.5841     5.2160     0.8208     6.0310     1.4262     0.0000 
   C  19    5.0628     1.4235     6.0436     0.8249     6.5737     6.4092 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   C   1    0.0150795260
   C   2    0.1702861611
   C   3    0.1653112627
   C   4    0.0408919631
   C   5    0.0329575887
   O   6   -0.4769130598
   C   7    0.3173199358
   C   8    0.0397133947
   O   9   -0.2500933269
   C  10    0.0096380105
   C  11    0.1143180071
   F  12   -0.2012896348
  Br  13   -0.0492516063
   O  14   -0.4484844305
   C  15    0.1662471235
   C  16    0.2085551987
   C  17    0.0472218310
   C  18    0.0472218310
   C  19    0.0512702243


BOND ANGLES
   2    1    4  Car  Car   C3    119.491
   2    1    5  Car  Car  Car    120.543
   4    1    5   C3  Car  Car    119.966
   1    2    3  Car  Car  Car    119.756
   1    2   12  Car  Car    F    120.464
   3    2   12  Car  Car    F    119.779
   2    3    6  Car  Car   O3    120.265
   2    3    8  Car  Car  Car    119.609
   6    3    8   O3  Car  Car    120.126
   1    4   11  Car   C3   C3    105.017
   1    5   10  Car  Car  Car    120.538
   1    5   13  Car  Car   Br    120.399
  10    5   13  Car  Car   Br    119.063
   3    6   15  Car   O3   C3    119.738
   9    7   11   O2   C2   C3    120.046
  11    7   14   C3   C2   O3    120.228
   9    7   14   O2   C2   O3    119.726
   3    8   10  Car  Car  Car    120.227
   5   10    8  Car  Car  Car    119.326
   4   11    7   C3   C3   C2    104.727
   7   14   16   C2   O3   C3    120.470
   6   15   17   O3   C3   C3    119.735
   6   15   18   O3   C3   C3    120.262
  17   15   18   C3   C3   C3    120.003
  14   16   19   O3   C3   C3    119.831


TORSION ANGLES
   3    2    1    4    179.974
   3    2    1    5      0.026
  12    2    1    4      0.026
  12    2    1    5    179.974
   6    3    2    1    179.974
   6    3    2   12      0.026
   8    3    2    1      0.026
   8    3    2   12    179.974
  11    4    1    2      0.026
  11    4    1    5    179.974
  10    5    1    2      0.026
  10    5    1    4    179.974
  13    5    1    2    179.974
  13    5    1    4      0.026
  15    6    3    2    179.974
  15    6    3    8      0.026
   9    7   11    4      0.026
  14    7   11    4    179.974
   3    8   10    5      0.026
   8   10    5    1      0.026
   8   10    5   13    179.974
   7   11    4    1    179.974
  16   14    7   11    179.974
  16   14    7    9      0.026
  17   15    6    3      0.026
  18   15    6    3    179.974
  19   16   14    7    179.974
   2    3    8   10      0.026
   6    3    8   10    179.974