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Products Information


ID: 1701407939
Supplier:Focus Synthesis LLC.

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SMILES:C12(c3c(CC2)ccc(c3)Br)OCCCCO1	
FORMULA: C13H15BrO2
MASS: 283.1610
EXACT MASS: 282.0255417
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8236     0.0000 
   C   3    1.3302     0.8209     0.0000 
   O   4    0.9608     1.7712     2.0828     0.0000 
   O   5    0.9759     0.9738     1.7915     1.7488     0.0000 
   C   6    1.4998     0.8177     1.4189     2.4519     0.9962     0.0000 
   C   7    0.8225     1.3349     1.3362     0.8682     1.7953     2.1412 
   C   8    1.3293     1.3302     0.8236     1.6935     2.1480     2.1039 
   C   9    2.1097     1.4260     0.8219     2.9040     2.3538     1.6461 
   C  10    2.2246     1.4253     1.6385     3.1846     1.8266     0.8313 
   C  11    2.4600     1.6489     1.4252     3.3695     2.3671     1.4303 
  Br  12    2.9253     2.1765     2.4661     3.8807     2.3226     1.4294 
   C  13    1.7368     2.5476     3.0031     0.9731     2.1730     3.0776 
   C  14    1.7465     1.9391     2.7546     2.1793     0.9655     1.7975 
   C  15    2.1776     2.8732     3.5074     1.7539     2.1822     3.1766 
   C  16    2.1729     2.6425     3.4065     2.1814     1.7395     2.6906 

              C   7      C   8      C   9      C  10      C  11     Br  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8260     0.0000 
   C   9    2.1460     1.5006     0.0000 
   C  10    2.7250     2.4509     1.4194     0.0000 
   C  11    2.7288     2.2222     0.8250     0.8167     0.0000 
  Br  12    3.5052     3.2764     2.1801     0.8277     1.4282     0.0000 
   C  13    1.8412     2.6665     3.8151     3.8806     4.1942     4.4798 
   C  14    2.5384     3.0412     3.3046     2.5666     3.2269     2.8372 
   C  15    2.5709     3.3608     4.2684     4.0078     4.4840     4.4611 
   C  16    2.8182     3.4936     4.0645     3.4925     4.1003     3.8001 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    2.1707     0.0000 
   C  15    0.9651     1.7511     0.0000 
   C  16    1.7426     0.9634     0.9774     0.0000 



ATOMIC CHARGES
   C   1    0.2070466685
   C   2    0.0249245802
   C   3   -0.0214438210
   O   4   -0.3308996525
   O   5   -0.3308996525
   C   6    0.0067554622
   C   7    0.0655289062
   C   8    0.0315733452
   C   9   -0.0039170917
   C  10    0.0343870935
   C  11    0.0063572603
  Br  12   -0.0490072807
   C  13    0.1450467373
   C  14    0.1450467373
   C  15    0.0347503538
   C  16    0.0347503538


BOND ANGLES
   2    1    4  Car   C3   O3    166.009
   2    1    5  Car   C3   O3     64.883
   2    1    7  Car   C3   C3    108.370
   4    1    5   O3   C3   O3    129.107
   4    1    7   O3   C3   C3     57.639
   5    1    7   O3   C3   C3    173.253
   1    2    3   C3  Car  Car    107.977
   1    2    6   C3  Car  Car    132.053
   3    2    6  Car  Car  Car    119.970
   2    3    9  Car  Car  Car    120.465
   2    3    8  Car  Car   C3    107.977
   8    3    9   C3  Car  Car    131.557
   1    4   13   C3   O3   C3    127.812
   1    5   14   C3   O3   C3    128.220
   2    6   10  Car  Car  Car    119.603
   1    7    8   C3   C3   C3    107.482
   3    8    7  Car   C3   C3    108.193
   3    9   11  Car  Car  Car    119.862
   6   10   11  Car  Car  Car    120.427
   6   10   12  Car  Car   Br    118.999
  11   10   12  Car  Car   Br    120.574
   9   11   10  Car  Car  Car    119.673
   4   13   15   O3   C3   C3    129.613
   5   14   16   O3   C3   C3    128.796
  13   15   16   C3   C3   C3    127.544
  14   16   15   C3   C3   C3    128.907


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