Sign In Join Free

Products Information


ID: 1701407858
Supplier:Focus Synthesis LLC.

Get a quote


SMILES:C(c1cc(Br)ccc1)(OCC(F)F)OCC(F)F	
FORMULA: C11H11BrF4O2
MASS: 331.1015
EXACT MASS: 329.9878545
INTERATOMIC DISTANCES

              C   1      C   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8121     0.0000 
   O   3    0.8250     1.4179     0.0000 
   O   4    0.8152     1.4093     1.4202     0.0000 
   C   5    1.4227     0.8300     1.6409     2.1689     0.0000 
   C   6    2.1814     2.8464     2.4717     1.4371     3.5899     0.0000 
   C   7    2.1769     2.8411     1.4232     2.4642     2.9597     2.8486 
   C   8    1.4231     2.1651     0.8204     1.6392     2.4614     2.1750 
   C   9    1.4207     2.1616     1.6447     0.8205     2.8434     0.8271 
   C  10    2.1851     1.4422     2.4780     2.8515     0.8371     4.2886 
   F  11    2.9626     3.5760     2.1719     3.2805     3.5797     3.5740 
   F  12    2.2791     2.7573     1.4548     2.7959     2.6415     3.4808 
   F  13    2.9662     3.5783     3.2904     2.1841     4.3530     0.8188 
   F  14    2.7342     3.4798     2.8069     2.1030     4.1548     0.8201 
  Br  15    2.9371     2.2361     3.1053     3.6419     1.5220     5.0774 
   C  16    1.4232     0.8257     2.1769     1.6409     1.4286     2.9727 
   C  17    2.1784     1.4361     2.8540     2.4655     1.6557     3.7776 
   C  18    2.4737     1.6616     2.9756     2.9645     1.4421     4.3622 
   H  19    2.7268     3.4730     2.0899     2.7963     3.7038     2.7520 
   H  20    2.2784     2.7554     2.8031     1.4639     3.5689     0.8246 

              C   7      C   8      C   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    2.1791     1.4244     0.0000 
   C  10    3.7787     3.2985     3.5896     0.0000 
   F  11    0.8163     1.6413     2.9606     4.3632     0.0000 
   F  12    0.8159     1.3080     2.7272     3.3982     0.9934     0.0000 
   F  13    3.5827     2.9621     1.6458     5.0129     4.2605     4.2581 
   F  14    2.7632     2.2801     1.3196     4.9091     3.3683     3.5076 
  Br  15    4.2869     3.9151     4.3553     0.8128     4.7756     3.7842 
   C  16    3.5844     2.8463     2.4614     1.6494     4.3488     3.5678 
   C  17    4.2772     3.5862     3.2859     1.4285     5.0052     4.1523 
   C  18    4.3619     3.7760     3.7684     0.8300     5.0139     4.0835 
   H  19    0.8244     1.3093     2.2771     4.5352     0.9899     1.5813 
   H  20    3.4823     2.7251     1.3053     4.1552     4.2534     4.0190 

              F  13      F  14     Br  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   F  13    0.0000 
   F  14    0.9926     0.0000 
  Br  15    5.8140     5.6712     0.0000 
   C  16    3.5879     3.7152     2.4446     0.0000 
   C  17    4.3557     4.5329     2.0869     0.8246     0.0000 
   C  18    5.0073     5.0675     1.3089     1.4252     0.8193     0.0000 
   H  19    3.3680     2.4321     5.0819     4.1481     4.8954     5.0655 
   H  20    0.9954     1.5854     4.9662     2.6468     3.3878     4.0720 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    3.5014     0.0000 



ATOMIC CHARGES
   C   1    0.2602801916
   C   2    0.0341002768
   O   3   -0.3215970689
   O   4   -0.3215970689
   C   5    0.0072532779
   C   6    0.2738663745
   C   7    0.2738663745
   C   8    0.2071367759
   C   9    0.2071367759
   C  10    0.0344092080
   F  11   -0.2058891768
   F  12   -0.2058891768
   F  13   -0.2058891768
   F  14   -0.2058891768
  Br  15   -0.0490070200
   C  16    0.0005885003
   C  17    0.0003405567
   C  18    0.0066796037
   H  19    0.1050499747
   H  20    0.1050499747


BOND ANGLES
   2    1    3  Car   C3   O3    120.027
   2    1    4  Car   C3   O3    120.006
   3    1    4   O3   C3   O3    119.967
   1    2    5   C3  Car  Car    120.080
   1    2   16   C3  Car  Car    120.664
   5    2   16  Car  Car  Car    119.256
   1    3    8   C3   O3   C3    119.743
   1    4    9   C3   O3   C3    120.583
   2    5   10  Car  Car  Car    119.783
   9    6   13   C3   C3    F    178.984
   9    6   14   C3   C3    F    106.467
   9    6   20   C3   C3   HC    104.426
  13    6   14    F   C3    F     74.549
  13    6   20    F   C3   HC     74.558
  14    6   20    F   C3   HC    149.107
   8    7   11   C3   C3    F    179.305
   8    7   12   C3   C3    F    105.714
   8    7   19   C3   C3   HC    105.086
  11    7   12    F   C3    F     74.981
  11    7   19    F   C3   HC     74.219
  12    7   19    F   C3   HC    149.200
   3    8    7   O3   C3   C3    119.740
   4    9    6   O3   C3   C3    121.447
   5   10   15  Car  Car   Br    134.581
   5   10   18  Car  Car  Car    119.777
  15   10   18   Br  Car  Car    105.641
   2   16   17  Car  Car  Car    120.960
  16   17   18  Car  Car  Car    120.205
  10   18   17  Car  Car  Car    120.018


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    4    179.974
  16    2    1    3    179.974
  16    2    1    4      0.026
   8    3    1    2    179.974
   8    3    1    4      0.026
   9    4    1    2    179.974
   9    4    1    3      0.026
  10    5    2    1    179.974
  10    5    2   16      0.026
  13    6    9    4      0.026
  14    6    9    4    179.974
  20    6    9    4      0.026
  11    7    8    3    179.974
  12    7    8    3      0.026
  19    7    8    3    179.974
   7    8    3    1    179.974
   6    9    4    1    179.974
  15   10    5    2    179.974
  18   10    5    2      0.026
  17   16    2    1    179.974
  17   16    2    5      0.026
  18   17   16    2      0.026
  10   18   17   16      0.026
   5   10   18   17      0.026
  15   10   18   17    179.974