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1-Bromo-3-fluoro-4-iodobenzene
1-Bromo-3-fluoro-4-iodobenzene ID: API-28714
CAS:105931-73-5
Supplier:APIchem

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SMILES:c1(ccc(c(c1)F)I)Br	ChemMol.com
FORMULA: C6H3BrFI
MASS: 300.8949
EXACT MASS: 299.8446883
INTERATOMIC DISTANCES

              C   1      C   2      C   3     Br   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3993     0.0000 
   C   3    1.3999     2.4240     0.0000 
  Br   4    1.4000     2.4241     2.4253     0.0000 
   C   5    2.4240     1.3999     2.7985     3.7032     0.0000 
   C   6    2.4253     2.8000     1.4000     3.7047     2.4241     0.0000 
   C   7    2.8000     2.4253     2.4241     4.2001     1.4000     1.3993 
   F   8    3.7047     4.2001     2.4254     4.8507     3.7033     1.4000 
   I   9    4.2001     3.7047     3.7033     5.6001     2.4254     2.4241 

              C   7      F   8      I   9
              ---------------------------------
   C   7    0.0000 
   F   8    2.4241     0.0000 
   I   9    1.4000     2.7985     0.0000 



ATOMIC CHARGES
   C   1    0.0368283059
   C   2    0.0072749532
   C   3    0.0367650267
  Br   4   -0.0489253680
   C   5    0.0085395654
   C   6    0.1459075711
   C   7    0.0575048352
   F   8   -0.2037078998
   I   9   -0.0401869898


BOND ANGLES
   2    1    3  Car  Car  Car    119.982
   2    1    4  Car  Car   Br    119.980
   3    1    4  Car  Car   Br    120.037
   1    2    5  Car  Car  Car    119.982
   1    3    6  Car  Car  Car    120.037
   2    5    7  Car  Car  Car    120.037
   3    6    7  Car  Car  Car    119.980
   3    6    8  Car  Car    F    120.039
   7    6    8  Car  Car    F    119.980
   5    7    6  Car  Car  Car    119.980
   5    7    9  Car  Car    I    120.039
   6    7    9  Car  Car    I    119.980


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