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5-bromo-2-hydroxy-3,4-dimethoxybenzaldehyde
5-bromo-2-hydroxy-3,4-dimethoxybenzaldehyde
ID: BP-11841
Supplier:BroadPharm

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SMILES:c1(c(c(cc(c1O)C=O)Br)OC)OC	
FORMULA: C9H9BrO4
MASS: 261.0694
EXACT MASS: 259.9684208
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5975     0.0000 
   C   3    0.6000     1.0378     0.0000 
   C   4    1.0378     1.2000     0.5975     0.0000 
   C   5    1.0375     0.6010     1.1985     1.0398     0.0000 
   C   6    1.1985     1.0398     1.0375     0.6010     0.6000     0.0000 
   C   7    1.5865     1.8000     1.0378     0.6000     1.5878     1.0398 
   O   8    2.0776     2.1636     1.5863     1.0398     1.8000     1.2000 
   O   9    0.5989     1.0375     1.0362     1.5831     1.5861     1.7974 
  Br  10    1.5821     1.0375     1.7939     1.5831     0.5954     1.0341 
   O  11    1.0341     0.5958     1.5825     1.7958     1.0362     1.5839 
   O  12    1.0398     1.5863     0.6010     1.0375     1.7995     1.5869 
   C  13    1.0375     1.5837     1.1964     1.7939     2.0750     2.1588 
   C  14    1.1958     1.0341     1.7958     2.1586     1.5831     2.0740 
   H  15    1.8000     2.1626     1.2000     1.0378     2.0776     1.5863 

              C   7      O   8      O   9     Br  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.6010     0.0000 
   O   9    2.0740     2.6116     0.0000 
  Br  10    2.0740     2.1586     2.0750     0.0000 
   O  11    2.3958     2.7456     1.1985     1.1985     0.0000 
   O  12    1.1985     1.7995     1.1958     2.3949     2.0740     0.0000 
   C  13    2.1571     2.7442     0.5975     2.6090     1.7960     1.0341 
   C  14    2.7449     3.1704     1.0398     1.7960     0.5975     2.1595 
   H  15    0.5975     1.0375     2.1595     2.6092     2.7449     1.0398 

              C  13      C  14      H  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.5863     0.0000 
   H  15    2.0740     2.9958     0.0000 



ATOMIC CHARGES
   C   1    0.2116826897
   C   2    0.1817004556
   C   3    0.2347301169
   C   4    0.0735098712
   C   5    0.0717965934
   C   6    0.0156907453
   C   7    0.1546152643
   O   8   -0.2955516327
   O   9   -0.4652602728
  Br  10   -0.0457348392
   O  11   -0.4677595621
   O  12   -0.2831243131
   C  13    0.2527733126
   C  14    0.2526468485
   H  15    0.1082847224


BOND ANGLES
   2    1    3  Car  Car  Car    120.140
   2    1    9  Car  Car   O3    120.265
   3    1    9  Car  Car   O3    119.595
   1    2    5  Car  Car  Car    119.917
   1    2   11  Car  Car   O3    120.140
   5    2   11  Car  Car   O3    119.944
   1    3    4  Car  Car  Car    120.140
   1    3   12  Car  Car   O3    119.944
   4    3   12  Car  Car   O3    119.917
   3    4    6  Car  Car  Car    119.917
   3    4    7  Car  Car   C2    120.140
   6    4    7  Car  Car   C2    119.944
   2    5   10  Car  Car   Br    120.266
   2    5    6  Car  Car  Car    119.944
   6    5   10  Car  Car   Br    119.790
   4    6    5  Car  Car  Car    119.944
   4    7    8  Car   C2   O2    119.944
   4    7   15  Car   C2   HC    120.140
   8    7   15   O2   C2   HC    119.917
   1    9   13  Car   O3   C3    120.265
   2   11   14  Car   O3   C3    120.140


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    9    179.974
  11    2    1    3    179.974
  11    2    1    9      0.026
   4    3    1    2      0.026
   4    3    1    9    179.974
  12    3    1    2    179.974
  12    3    1    9      0.026
   6    4    3    1      0.026
   6    4    3   12    179.974
   7    4    3    1    179.974
   7    4    3   12      0.026
  10    5    2    1    179.974
  10    5    2   11      0.026
   6    5    2    1      0.026
   6    5    2   11    179.974
   5    6    4    3      0.026
   5    6    4    7    179.974
   8    7    4    3    179.974
   8    7    4    6      0.026
  15    7    4    3      0.026
  15    7    4    6    179.974
  13    9    1    2    179.974
  13    9    1    3      0.026
  14   11    2    1      0.026
  14   11    2    5    179.974
   2    5    6    4      0.026
  10    5    6    4    179.974