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5-Bromoisovanillin; 2-Bromo-5-hydroxy-4-methoxybenzaldehyde
5-Bromoisovanillin; 2-Bromo-5-hydroxy-4-methoxybenzaldehyde ID: B187183
CAS:2973-59-3
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(cc(c(c1)O)OC)Br)C=O	
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    1.2993     0.0000 
   C   3    0.7500     0.7504     0.0000 
   C   4    1.5008     0.7504     1.3000     0.0000 
   C   5    0.7504     1.5000     1.2993     1.2993     0.0000 
   C   6    1.3000     1.2993     1.5008     0.7500     0.7504     0.0000 
   C   7    0.7504     1.9849     1.2993     2.2512     1.3000     1.9857 
   O   8    1.3000     2.2512     1.5008     2.7060     1.9857     2.6000 
  Br   9    1.2993     1.3000     0.7504     1.9857     1.9849     2.2512 
   O  10    1.9857     1.9849     2.2512     1.2993     1.3000     0.7504 
   O  11    2.2512     1.3000     1.9857     0.7504     1.9849     1.2993 
   C  12    2.6980     1.9776     2.5917     1.2917     2.2441     1.4936 

              C   7      O   8     Br   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.7504     0.0000 
  Br   9    1.5000     1.2993     0.0000 
   O  10    2.6000     3.2716     3.0017     0.0000 
   O  11    3.0017     3.4392     2.6000     1.5000     0.0000 
   C  12    3.4314     3.9633     3.2633     1.2951     0.7432     0.0000 




ATOMIC CHARGES
   C   1    0.0518027127
   C   2    0.0470120596
   C   3    0.0409617430
   C   4    0.1778612337
   C   5    0.0489952545
   C   6    0.2294124987
   C   7    0.2347491577
   O   8   -0.2831264311
  Br   9   -0.0487898111
   O  10   -0.2833213016
   O  11   -0.4681813446
   C  12    0.2526242284


BOND ANGLES
   3    1    5  Car  Car  Car    119.982
   3    1    7  Car  Car   C2    119.982
   5    1    7  Car  Car   C2    120.037
   3    2    4  Car  Car  Car    120.037
   1    3    2  Car  Car  Car    119.982
   2    3    9  Car  Car   Br    120.037
   1    3    9  Car  Car   Br    119.982
   6    4   11  Car  Car   O3    119.982
   2    4    6  Car  Car  Car    119.982
   2    4   11  Car  Car   O3    120.037
   1    5    6  Car  Car  Car    120.037
   4    6    5  Car  Car  Car    119.982
   4    6   10  Car  Car   O3    119.982
   5    6   10  Car  Car   O3    120.037
   1    7    8  Car   C2   O2    120.037
   4   11   12  Car   O3   C3    119.717


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