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Products Information

3-Fluoro-4-methoxyacetophenone
3-Fluoro-4-methoxyacetophenone ID: B184456
CAS:455-91-4
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(cc(c(cc1)OC)F)C(=O)C	
FORMULA: C9H9FO2
MASS: 168.1650
EXACT MASS: 168.0586577
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2859     0.0000 
   C   3    0.7417     0.7396     0.0000 
   C   4    0.7483     1.9673     1.2885     0.0000 
   C   5    1.4900     0.7463     1.2875     2.2383     0.0000 
   C   6    0.7375     1.4875     1.2822     1.2875     1.2956     0.0000 
   O   7    1.2875     2.2255     1.4859     0.7375     2.6820     1.9604 
   C   8    1.2875     1.2921     1.4859     1.9727     0.7500     0.7483 
   F   9    1.9686     0.7458     1.2894     2.5778     1.2885     2.2333 
   O  10    2.2296     1.2875     1.9628     2.9779     0.7396     1.9736 
   C  11    1.2885     2.5743     1.9648     0.7417     2.6875     1.4859 
   C  12    2.6832     1.9711     2.5750     3.4156     1.2875     2.2404 

              O   7      C   8      F   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.5750     0.0000 
   F   9    2.6785     1.9727     0.0000 
   O  10    3.4038     1.2931     1.4838     0.0000 
   C  11    1.2822     2.2342     3.2416     3.4113     0.0000 
   C  12    3.9354     1.4921     2.2321     0.7483     3.7263     0.0000 




ATOMIC CHARGES
   C   1    0.0371483021
   C   2    0.1739032229
   C   3    0.0356151609
   C   4    0.1735618352
   C   5    0.1659606716
   C   6    0.0061007711
   O   7   -0.2913251538
   C   8    0.0393250749
   F   9   -0.2009685213
   O  10   -0.4691588799
   C  11    0.0772605290
   C  12    0.2525769873


BOND ANGLES
   3    1    4  Car  Car   C2    119.703
   3    1    6  Car  Car  Car    120.184
   4    1    6   C2  Car  Car    120.113
   3    2    9  Car  Car    F    120.466
   3    2    5  Car  Car  Car    120.105
   5    2    9  Car  Car    F    119.430
   1    3    2  Car  Car  Car    120.466
   1    4    7  Car   C2   O2    120.113
   1    4   11  Car   C2   C3    119.703
   7    4   11   O2   C2   C3    120.184
   8    5   10  Car  Car   O3    120.466
   2    5    8  Car  Car  Car    119.430
   2    5   10  Car  Car   O3    120.105
   1    6    8  Car  Car  Car    120.113
   5    8    6  Car  Car  Car    119.703
   5   10   12  Car   O3   C3    119.831


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