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5,6-Dichloro (difluoro)-indanone
5,6-Dichloro (difluoro)-indanone ID: B184458
CAS:68755-31-7
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c12c(cc(c(c1)Cl)Cl)CCC2=O	
FORMULA: C9H6Cl2O
MASS: 201.0493
EXACT MASS: 199.9795702
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2435     2.1613     0.0000 
   C   4    2.1625     2.4978     1.2543     0.0000 
   C   5    1.2570     2.0276     2.2832     3.3806     0.0000 
   C   6    2.4978     2.1625     2.1676     1.2500     3.7363     0.0000 
   C   7    2.1613     1.2435     2.5000     2.1676     3.2055     1.2543 
   C   8    2.0209     1.2545     3.1997     3.7326     2.0167     3.3796 
   C   9    2.0239     2.0239     3.2500     4.1350     1.2478     4.1350 
   O  10    2.2274     3.2344     2.8151     4.0558     1.2466     4.6850 
  Cl  11    3.3014     3.7449     2.1667     1.2471     4.4439     2.1634 
  Cl  12    3.7449     3.3014     3.3083     2.1634     4.9810     1.2471 

              C   7      C   8      C   9      O  10     Cl  11     Cl  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.2841     0.0000 
   C   9    3.2500     1.2410     0.0000 
   O  10    4.3503     3.2266     2.2277     0.0000 
  Cl  11    3.3083     4.9772     5.3158     4.9095     0.0000 
  Cl  12    2.1667     4.4443     5.3158     5.9248     2.5000     0.0000 




ATOMIC CHARGES
   C   1    0.0316564647
   C   2   -0.0180899615
   C   3    0.0147723054
   C   4    0.0682680525
   C   5    0.1731006624
   C   6    0.0678872528
   C   7    0.0080830329
   C   8    0.0345857186
   C   9    0.0738129248
   O  10   -0.2913376828
  Cl  11   -0.0813638112
  Cl  12   -0.0813749585


BOND ANGLES
   2    1    3  Car  Car  Car    120.174
   2    1    5  Car  Car   C2    107.955
   3    1    5  Car  Car   C2    131.872
   1    2    7  Car  Car  Car    120.174
   1    2    8  Car  Car   C3    107.594
   7    2    8  Car  Car   C3    132.232
   1    3    4  Car  Car  Car    119.940
   3    4   11  Car  Car   Cl    120.037
   3    4    6  Car  Car  Car    119.887
   6    4   11  Car  Car   Cl    120.077
   1    5    9  Car   C2   C3    107.806
   1    5   10  Car   C2   O2    125.665
   9    5   10   C3   C2   O2    126.529
   7    6   12  Car  Car   Cl    120.037
   4    6    7  Car  Car  Car    119.887
   4    6   12  Car  Car   Cl    120.077
   2    7    6  Car  Car  Car    119.940
   2    8    9  Car   C3   C3    108.391
   5    9    8   C2   C3   C3    108.253


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
  11    4    3    1    179.974
   6    4    3    1      0.026
   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    7    2    179.974
   4    6    7    2      0.026
   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
   3    4    6    7      0.026
   3    4    6   12    179.974
  11    4    6    7    179.974
  11    4    6   12      0.026