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5-bromo-3,4-dichloro-2-hydroxybenzaldehyde
5-bromo-3,4-dichloro-2-hydroxybenzaldehyde
ID: BP-11744
Supplier:BroadPharm

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SMILES:c1c(c(c(c(c1C=O)O)Cl)Cl)Br	
FORMULA: C7H3BrCl2O2
MASS: 269.9075
EXACT MASS: 267.8693467
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0392     0.5999     0.0000 
   C   4    1.2000     1.0392     0.5999     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6001     0.0000 
   C   6    0.5999     1.0392     1.1999     1.0392     0.5999     0.0000 
   O   7    1.5854     1.7979     1.5854     1.0375     0.5979     1.0374 
  Cl   8    1.7979     1.5854     1.0374     0.5979     1.0375     1.5854 
  Cl   9    1.5856     1.0374     0.5980     1.0374     1.5856     1.7979 
  Br  10    1.0375     0.5980     1.0375     1.5855     1.7980     1.5855 
   C  11    1.0345     1.5822     1.7942     1.5819     1.0340     0.5943 
   O  12    1.1966     1.5832     1.5826     1.1954     0.5953     0.5967 

              O   7     Cl   8     Cl   9     Br  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Cl   8    1.1979     0.0000 
  Cl   9    2.0749     1.1979     0.0000 
  Br  10    2.3959     2.0749     1.1980     0.0000 
   C  11    1.1956     2.0714     2.3922     2.0720     0.0000 
   O  12    0.5977     1.5819     2.1565     2.1573     0.5980     0.0000 




ATOMIC CHARGES
   C   1    0.0140953587
   C   2    0.0462458590
   C   3    0.0775095491
   C   4    0.1075760853
   C   5    0.2100970861
   C   6    0.0824854822
   O   7   -0.2855286800
  Cl   8   -0.0780039896
  Cl   9   -0.0807440427
  Br  10   -0.0480904405
   C  11    0.2373909952
   O  12   -0.2830332629


BOND ANGLES
   2    1    6  Car  Car  Car    119.992
   1    2   10  Car  Car   Br    119.991
   3    2   10  Car  Car   Br    120.017
   1    2    3  Car  Car  Car    119.992
   4    3    9  Car  Car   Cl    119.992
   2    3    4  Car  Car  Car    120.015
   2    3    9  Car  Car   Cl    119.992
   3    4    5  Car  Car  Car    119.992
   3    4    8  Car  Car   Cl    120.012
   5    4    8  Car  Car   Cl    119.996
   4    5    6  Car  Car  Car    119.992
   4    5    7  Car  Car   O3    119.996
   6    5    7  Car  Car   O3    120.012
   1    6    5  Car  Car  Car    120.015
   5    6   11  Car  Car   C2    119.944
   1    6   11  Car  Car   C2    120.041
   6   11   12  Car   C2   O2     60.057


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