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Products Information

5,6-Difluoro-indanone
5,6-Difluoro-indanone ID: B184459
CAS:162548-73-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(cc(c(c1)F)F)CCC2=O	
FORMULA: C9H6F2O
MASS: 168.1401
EXACT MASS: 168.0386713
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    0.7426     1.2900     0.0000 
   C   4    1.2875     1.4859     0.7432     0.0000 
   C   5    0.7393     1.2027     1.3574     2.0053     0.0000 
   C   6    1.4900     1.2875     1.2879     0.7417     2.2175     0.0000 
   C   7    1.2972     0.7468     1.4917     1.2879     1.9092     0.7432 
   C   8    1.2027     0.7393     1.9033     2.2139     1.2000     2.0044 
   C   9    1.2017     1.2017     1.9353     2.4567     0.7426     2.4580 
   O  10    1.3200     1.9264     1.6752     2.4100     0.7472     2.7859 
   F  11    1.9670     2.2305     1.2875     0.7447     2.6411     1.2864 
   F  12    2.2368     1.9693     1.9705     1.2900     2.9629     0.7468 

              C   7      C   8      C   9      O  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.3583     0.0000 
   C   9    1.9385     0.7426     0.0000 
   O  10    2.5951     1.9257     1.3296     0.0000 
   F  11    1.9673     2.9572     3.1622     2.9197     0.0000 
   F  12    1.2875     2.6418     3.1651     3.5281     1.4875     0.0000 




ATOMIC CHARGES
   C   1    0.0331418343
   C   2   -0.0166049845
   C   3    0.0344888033
   C   4    0.1674522450
   C   5    0.1731463217
   C   6    0.1670709173
   C   7    0.0278024153
   C   8    0.0346326679
   C   9    0.0738141387
   O  10   -0.2913370811
   F  11   -0.2017978997
   F  12   -0.2018093781


BOND ANGLES
   2    1    3  Car  Car  Car    119.589
   2    1    5  Car  Car   C2    107.719
   3    1    5  Car  Car   C2    132.692
   1    2    7  Car  Car  Car    120.143
   1    2    8  Car  Car   C3    107.719
   7    2    8  Car  Car   C3    132.138
   1    3    4  Car  Car  Car    120.110
   3    4    6  Car  Car  Car    120.301
   3    4   11  Car  Car    F    119.835
   6    4   11  Car  Car    F    119.863
   1    5    9  Car   C2   C3    108.379
   1    5   10  Car   C2   O2    125.245
   9    5   10   C3   C2   O2    126.376
   4    6   12  Car  Car    F    120.143
   4    6    7  Car  Car  Car    120.301
   7    6   12  Car  Car    F    119.556
   2    7    6  Car  Car  Car    119.556
   2    8    9  Car   C3   C3    108.379
   5    9    8   C2   C3   C3    107.803


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