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3-BROMO-5-ISOPROPOXYPHENYLBORONIC ACID
3-BROMO-5-ISOPROPOXYPHENYLBORONIC ACID
ID: BP-12154
CAS:871125-81-4
Supplier:BroadPharm

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SMILES:c1(B(O)O)cc(cc(c1)Br)OC(C)C	
FORMULA: C9H12BBrO3
MASS: 258.9048
EXACT MASS: 258.0062866
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.2508     0.0000 
   C   3    1.2507     2.1667     0.0000 
   C   4    2.1666     3.3096     1.2507     0.0000 
   C   5    1.2500     2.1655     2.1654     2.5013     0.0000 
   C   6    2.1654     3.3083     2.5000     2.1654     1.2507     0.0000 
   C   7    2.5013     3.7521     2.1654     1.2500     2.1666     1.2507 
   O   8    3.3096     4.3334     2.1667     1.2508     3.7521     3.3083 
   O   9    2.1655     1.2500     2.5014     3.7521     3.3075     4.3309 
   O  10    2.1625     1.2470     3.3054     4.3291     2.4978     3.7484 
  Br  11    3.3074     4.3309     3.7500     3.3074     2.1654     1.2500 
   C  12    4.3333     5.4526     3.3096     2.1667     4.5100     3.7521 
   C  13    4.5100     5.7320     3.7521     2.5014     4.3333     3.3096 
   C  14    5.4485     6.4959     4.3292     3.3055     5.7281     4.9992 

              C   7      O   8      O   9      O  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.1655     0.0000 
   O   9    4.5087     4.5101     0.0000 
   O  10    4.5060     5.4485     2.1633     0.0000 
  Br  11    2.1654     4.3309     5.4493     4.5056     0.0000 
   C  12    2.5014     1.2507     5.7320     6.4958     4.5087     0.0000 
   C  13    2.1667     2.1654     6.2535     6.6150     3.7521     1.2500 
   C  14    3.7485     2.1625     6.6151     7.6007     5.7275     1.2471 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    2.1634     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
   O  10    0.0000000000
  Br  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    120.037
   2    1    5   B2  Car  Car    119.980
   3    1    5  Car  Car  Car    119.982
   1    2    9  Car   B2   O3    119.980
   1    2   10  Car   B2   O3    119.941
   9    2   10   O3   B2   O3    120.079
   1    3    4  Car  Car  Car    120.035
   3    4    7  Car  Car  Car    119.982
   3    4    8  Car  Car   O3    120.037
   7    4    8  Car  Car   O3    119.980
   1    5    6  Car  Car  Car    119.982
   5    6   11  Car  Car   Br    119.982
   5    6    7  Car  Car  Car    120.035
   7    6   11  Car  Car   Br    119.982
   4    7    6  Car  Car  Car    119.982
   4    8   12  Car   O3   C3    120.037
   8   12   13   O3   C3   C3    119.982
   8   12   14   O3   C3   C3    119.941
  13   12   14   C3   C3   C3    120.077


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