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2-bromo-1-(2,6-difluorophenyl)ethanone
2-bromo-1-(2,6-difluorophenyl)ethanone ID: AN-40186
CAS:56159-89-8
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCC(=O)c1c(F)cccc1F	2778263
FORMULA: C8H5BrF2O
MASS: 235.0255
EXACT MASS: 233.9491832
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    3.6056     0.0000 
   F   3    2.6457     3.4641     0.0000 
   O   4    2.0000     1.7320     3.0000     0.0000 
   C   5    2.6458     1.7320     1.7321     1.7320     0.0000 
   C   6    3.4641     1.0000     2.6458     2.0000     1.0000     0.0000 
   C   7    3.0000     2.6458     1.0000     2.6458     1.0001     1.7321 
   C   8    1.7321     2.0000     2.0000     1.0000     1.0000     1.7320 
   C   9    4.3589     1.7320     3.0000     3.0000     1.7320     1.0000 
   C  10    4.0000     3.0000     1.7320     3.4641     1.7321     2.0000 
   C  11    4.5826     2.6457     2.6458     3.6055     2.0000     1.7320 
   C  12    1.0000     3.0000     1.7320     1.7321     1.7321     2.6458 
   H  13    4.8708     1.8397     3.6200     3.3533     2.2900     1.4158 
   H  14    4.3433     3.6200     1.8397     4.0130     2.2901     2.6200 
   H  15    5.1927     3.1407     3.1408     4.2100     2.6200     2.2901 
   H  16    1.5967     2.9561     1.1266     2.0295     1.4156     2.4059 
   H  17    1.0812     3.5889     1.6279     2.3452     2.1830     3.1513 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     2.6457     0.0000 
   C  10    1.0000     2.6458     1.7321     0.0000 
   C  11    1.7321     3.0000     1.0000     1.0001     0.0000 
   C  12    2.0000     1.0001     3.4641     3.0000     3.6056     0.0000 
   H  13    2.6200     3.1407     0.6200     2.2901     1.4157     4.0130 
   H  14    1.4158     3.1408     2.2901     0.6200     1.4158     3.3533 
   H  15    2.2901     3.6200     1.4158     1.4158     0.6200     4.2101 
   H  16    1.4332     1.0813     3.1022     2.4267     3.1102     0.6200 
   H  17    2.1944     1.5969     3.8918     3.1671     3.8982     0.6200 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6199     1.6200     0.0000 
   H  16    3.6870     2.7467     3.6980     0.0000 
   H  17    4.4691     3.4185     4.4782     0.7971     0.0000 



ATOMIC CHARGES
  Br   1   -0.0833346065
   F   2   -0.2046619340
   F   3   -0.2046619340
   O   4   -0.2909855269
   C   5    0.0884488225
   C   6    0.1366379753
   C   7    0.1366379753
   C   8    0.1789790425
   C   9   -0.0255730091
   C  10   -0.0255730091
   C  11   -0.0562962490
   C  12    0.0665393719
   H  13    0.0646333939
   H  14    0.0646333939
   H  15    0.0619302681
   H  16    0.0463230126
   H  17    0.0463230126


BOND ANGLES
   6    5    7  Car  Car  Car    120.001
   6    5    8  Car  Car   C2    120.001
   7    5    8  Car  Car   C2    119.998
   2    6    5    F  Car  Car    119.999
   2    6    9    F  Car  Car    120.001
   5    6    9  Car  Car  Car    120.001
   3    7    5    F  Car  Car    120.001
   3    7   10    F  Car  Car    120.001
   5    7   10  Car  Car  Car    119.998
   4    8    5   O2   C2  Car    120.001
   4    8   12   O2   C2   C3    120.001
   5    8   12  Car   C2   C3    119.998
   6    9   11  Car  Car  Car    120.001
   6    9   13  Car  Car   HC    120.002
  11    9   13  Car  Car   HC    119.998
   7   10   11  Car  Car  Car    119.998
   7   10   14  Car  Car   HC    120.002
  11   10   14  Car  Car   HC    120.000
   9   11   10  Car  Car  Car    120.001
   9   11   15  Car  Car   HC    120.001
  10   11   15  Car  Car   HC    119.998
   1   12    8   Br   C3   C2    119.998
   1   12   16   Br   C3   HC    160.004
   1   12   17   Br   C3   HC     79.997
   8   12   16   C2   C3   HC     79.998
   8   12   17   C2   C3   HC    160.005
  16   12   17   HC   C3   HC     80.007


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