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3-bromo-2-hydroxy-5-methoxybenzaldehyde
3-bromo-2-hydroxy-5-methoxybenzaldehyde
ID: BP-11734
CAS:50343-02-7
Supplier:BroadPharm

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SMILES:c1(cc(c(c(c1)C=O)O)Br)OC	
FORMULA: C8H7BrO3
MASS: 231.0434
EXACT MASS: 229.9578561
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   O   7    1.7979     1.5854     1.0374     0.5979     1.0375     1.5855 
  Br   8    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O   9    0.5980     1.0375     1.5856     1.7980     1.5855     1.0375 
   C  10    1.0357     1.1969     1.7969     2.1599     2.0749     1.5840 
   C  11    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   O  12    2.0748     2.1598     1.7968     1.1969     1.0356     1.5839 

              O   7     Br   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Br   8    1.1979     0.0000 
   O   9    2.3959     2.0749     0.0000 
   C  10    2.7441     2.1593     0.5979     0.0000 
   C  11    1.1980     2.0749     2.0749     2.6099     0.0000 
   O  12    1.0375     2.1592     2.6099     3.1105     0.5979     0.0000 




ATOMIC CHARGES
   C   1    0.1395339442
   C   2    0.0468001143
   C   3    0.0765424135
   C   4    0.2051134619
   C   5    0.0845926054
   C   6    0.0434268991
   O   7   -0.2859320264
  Br   8   -0.0455695095
   O   9   -0.4714068022
   C  10    0.2524668945
   C  11    0.2374642515
   O  12   -0.2830322462


BOND ANGLES
   6    1    9  Car  Car   O3    120.000
   2    1    6  Car  Car  Car    120.001
   2    1    9  Car  Car   O3    119.999
   1    2    3  Car  Car  Car    120.001
   4    3    8  Car  Car   Br    120.001
   2    3    4  Car  Car  Car    119.999
   2    3    8  Car  Car   Br    120.001
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car   O3    119.995
   5    4    7  Car  Car   O3    120.004
   4    5    6  Car  Car  Car    120.001
   4    5   11  Car  Car   C2    120.004
   6    5   11  Car  Car   C2    119.995
   1    6    5  Car  Car  Car    119.999
   1    9   10  Car   O3   C3    119.997
   5   11   12  Car   C2   O2    119.992


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