Sign In Join Free

Products Information

4,6-difluoroindan-1-one
4,6-difluoroindan-1-one ID: AN-14120
CAS:162548-73-4
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Fc1c2CCC(=O)c2cc(F)c1	10953920
FORMULA: C9H6F2O
MASS: 168.1401
EXACT MASS: 168.0386713
INTERATOMIC DISTANCES

              F   1      F   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    4.3138     3.9283     0.0000 
   C   4    2.1709     3.9774     2.5788     0.0000 
   C   5    1.7321     3.0000     2.5818     0.9941     0.0000 
   C   6    3.1210     4.2473     1.7763     0.9941     1.6094     0.0000 
   C   7    2.6458     2.6458     1.7763     1.6118     1.0000     1.6094 
   C   8    3.3393     3.5497     1.0000     1.6095     1.6117     0.9940 
   C   9    1.0000     2.6457     3.4783     1.8228     1.0001     2.5962 
   C  10    3.0000     1.7320     2.2533     2.5577     1.7321     2.5962 
   C  11    1.7320     1.7320     3.7443     2.6956     1.7321     3.3000 
   C  12    2.6457     1.0000     3.2419     2.9792     2.0000     3.3000 
   H  13    1.6830     4.0584     3.1769     0.6200     1.1150     1.6057 
   H  14    2.5112     4.5967     2.8781     0.6200     1.6056     1.1150 
   H  15    3.2671     4.8020     2.2907     1.1149     1.9925     0.6201 
   H  16    3.7406     4.6260     1.5282     1.6057     2.1908     0.6200 
   H  17    3.6200     1.8396     2.1273     3.0272     2.2901     2.8922 
   H  18    1.8396     1.8397     4.3603     3.2152     2.2901     3.8842 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.9941     0.0000 
   C   9    1.7321     2.5576     0.0000 
   C  10    1.0001     1.8228     2.0000     0.0000 
   C  11    2.0000     2.9792     1.0000     1.7320     0.0000 
   C  12    1.7321     2.6956     1.7320     1.0000     1.0000     0.0000 
   H  13    1.9966     2.1908     1.6049     2.8395     2.5791     3.0651 
   H  14    2.1923     1.9925     2.3525     3.1607     3.2738     3.5980 
   H  15    2.1908     1.6057     2.9161     3.1879     3.7238     3.8335 
   H  16    1.9925     1.1149     3.1879     2.9161     3.8335     3.7238 
   H  17    1.4158     1.9872     2.6200     0.6200     2.2901     1.4158 
   H  18    2.6200     3.5979     1.4157     2.2900     0.6200     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.8294     0.0000 
   H  15    1.6106     0.8637     0.0000 
   H  16    2.2067     1.6106     0.8295     0.0000 
   H  17    3.3746     3.6050     3.5074     3.1007     0.0000 
   H  18    3.0170     3.7649     4.2780     4.4323     2.8059     0.0000 




ATOMIC CHARGES
   F   1   -0.2050900254
   F   2   -0.2053750902
   O   3   -0.2920381113
   C   4   -0.0172833455
   C   5   -0.0011477359
   C   6    0.0145515725
   C   7    0.0260083052
   C   8    0.1639096366
   C   9    0.1299473074
   C  10   -0.0155326409
   C  11    0.0091053799
   C  12    0.1268013410
   H  13    0.0318369161
   H  14    0.0318369161
   H  15    0.0348265948
   H  16    0.0348265948
   H  17    0.0653192670
   H  18    0.0674971178


BOND ANGLES
   5    4    6  Car   C3   C3    108.092
   5    4   13  Car   C3   HC     83.974
   5    4   14  Car   C3   HC    167.941
   6    4   13   C3   C3   HC    167.934
   6    4   14   C3   C3   HC     83.967
  13    4   14   HC   C3   HC     83.967
   4    5    7   C3  Car  Car    107.855
   4    5    9   C3  Car  Car    132.147
   7    5    9  Car  Car  Car    119.998
   4    6    8   C3   C3   C2    108.101
   4    6   15   C3   C3   HC     83.961
   4    6   16   C3   C3   HC    167.927
   8    6   15   C2   C3   HC    167.938
   8    6   16   C2   C3   HC     83.971
  15    6   16   HC   C3   HC     83.966
   5    7    8  Car  Car   C2    107.850
   5    7   10  Car  Car  Car    119.998
   8    7   10   C2  Car  Car    132.152
   3    8    6   O2   C2   C3    125.947
   3    8    7   O2   C2  Car    125.951
   6    8    7   C3   C2  Car    108.101
   1    9    5    F  Car  Car    119.998
   1    9   11    F  Car  Car    120.001
   5    9   11  Car  Car  Car    120.001
   7   10   12  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
  12   10   17  Car  Car   HC    120.001
   9   11   12  Car  Car  Car    120.001
   9   11   18  Car  Car   HC    119.998
  12   11   18  Car  Car   HC    120.002
   2   12   10    F  Car  Car    119.999
   2   12   11    F  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001


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