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3-bromo-4,5-dimethoxybenzaldehyde
3-bromo-4,5-dimethoxybenzaldehyde
ID: BP-11985
Supplier:BroadPharm

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SMILES:c1(cc(cc(c1OC)Br)C=O)OC	
FORMULA: C9H9BrO3
MASS: 245.0700
EXACT MASS: 243.9735061
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    1.0374     1.5855     1.7979     1.5855     1.0374     0.5979 
   C   8    1.1969     1.7969     2.1599     2.0749     1.5839     1.0356 
  Br   9    1.5854     1.7979     1.5854     1.0374     0.5979     1.0374 
   O  10    0.5980     1.0374     1.5855     1.7979     1.5855     1.0375 
   C  11    1.0374     1.5859     2.0766     2.1613     1.7979     1.1980 
   C  12    1.5829     1.0355     0.5943     1.0330     1.5812     1.7943 
   O  13    2.0244     1.4296     1.1509     1.6309     2.1713     2.3310 

              O   7      C   8     Br   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.5979     0.0000 
  Br   9    1.1979     1.7958     0.0000 
   O  10    1.1980     1.0375     2.0749     0.0000 
   C  11    1.0375     0.5991     2.1599     0.6000     0.0000 
   C  12    2.3922     2.7410     2.0704     2.0730     2.6094     0.0000 
   O  13    2.9251     3.2166     2.6683     2.4269     3.0039     0.5979 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.1729843330
   C   2    0.0433644591
   C   3    0.0459164983
   C   4    0.0132309569
   C   5    0.0716058477
   C   6    0.1784661792
   O   7   -0.4678705324
   C   8    0.2526447499
  Br   9   -0.0457373444
   O  10   -0.4683531957
   C  11    0.2526209389
   C  12    0.2342701997
   O  13   -0.2831430903


BOND ANGLES
   6    1   10  Car  Car   O3    120.008
   2    1    6  Car  Car  Car    120.001
   2    1   10  Car  Car   O3    119.991
   1    2    3  Car  Car  Car    120.001
   4    3   12  Car  Car   C2    119.760
   2    3    4  Car  Car  Car    119.999
   2    3   12  Car  Car   C2    120.242
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    9  Car  Car   Br    119.996
   6    5    9  Car  Car   Br    120.004
   1    6    5  Car  Car  Car    119.999
   5    6    7  Car  Car   O3    120.001
   1    6    7  Car  Car   O3    120.001
   6    7    8  Car   O3   C3    120.004
   1   10   11  Car   O3   C3    119.991
   3   12   13  Car   C2   O2    149.763


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