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3-BROMO-5-METHOXY-PHENYLBORONIC ACID
3-BROMO-5-METHOXY-PHENYLBORONIC ACID
ID: BP-12153
CAS:849062-12-0
Supplier:BroadPharm

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SMILES:c1(B(O)O)cc(cc(c1)OC)Br	
FORMULA: C7H8BBrO3
MASS: 230.8516
EXACT MASS: 229.9749865
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.2500     0.0000 
   C   3    1.2508     2.1655     0.0000 
   C   4    1.2507     2.1654     2.1667     0.0000 
   C   5    2.1655     3.3075     1.2500     2.5014     0.0000 
   C   6    2.1654     3.3074     2.5014     1.2500     2.1667     0.0000 
   C   7    2.5000     3.7500     2.1655     2.1654     1.2508     1.2507 
   O   8    2.1654     1.2507     3.3083     2.5000     4.3309     3.7500 
   O   9    2.1655     1.2508     2.5000     3.3083     3.7500     4.3309 
  Br  10    3.3083     4.3309     2.1654     3.7521     1.2507     3.3096 
   O  11    3.3055     4.3288     3.7485     2.1634     3.3055     1.2471 
   C  12    4.3288     5.4476     4.5057     3.3061     3.7485     2.1634 

              C   7      O   8      O   9     Br  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    4.5071     0.0000 
   O   9    4.5071     2.1667     0.0000 
  Br  10    2.1667     5.4501     4.5071     0.0000 
   O  11    2.1625     4.5061     5.4476     4.3292     0.0000 
   C  12    2.4978     5.7276     6.4943     4.5060     1.2500     0.0000 




ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
  Br  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    119.980
   2    1    4   B2  Car  Car    119.982
   3    1    4  Car  Car  Car    120.037
   1    2    8  Car   B2   O3    119.982
   1    2    9  Car   B2   O3    119.980
   8    2    9   O3   B2   O3    120.037
   1    3    5  Car  Car  Car    119.980
   1    4    6  Car  Car  Car    119.982
   3    5   10  Car  Car   Br    119.982
   3    5    7  Car  Car  Car    119.980
   7    5   10  Car  Car   Br    120.037
   4    6    7  Car  Car  Car    119.982
   4    6   11  Car  Car   O3    120.077
   7    6   11  Car  Car   O3    119.941
   5    7    6  Car  Car  Car    120.037
   6   11   12  Car   O3   C3    120.077


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