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3-BROMO-2-BUTOXYPHENYLBORONIC ACID
3-BROMO-2-BUTOXYPHENYLBORONIC ACID
ID: BP-12152
CAS:480425-34-1
Supplier:BroadPharm

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SMILES:c1(c(c(Br)ccc1)OCCCC)B(O)O	
FORMULA: C10H14BBrO3
MASS: 272.9314
EXACT MASS: 272.0219367
INTERATOMIC DISTANCES

              C   1      C   2      B   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   B   3    1.2507     2.1654     0.0000 
   C   4    2.1654     1.2507     3.3082     0.0000 
   O   5    2.1654     1.2507     2.5000     2.1666     0.0000 
   O   6    2.1654     3.3074     1.2500     4.3309     3.7500     0.0000 
   O   7    2.1625     2.4978     1.2471     3.7484     2.1634     2.1634 
   C   8    1.2507     2.1654     2.1666     2.5000     3.3082     2.5013 
  Br   9    3.3074     2.1654     4.3309     1.2500     2.5013     5.4492 
   C  10    2.1667     2.5014     3.3096     2.1655     3.7521     3.7521 
   C  11    2.5014     2.1667     3.7521     1.2508     3.3096     4.5087 
   C  12    2.4978     2.1625     2.1634     3.3054     1.2471     3.3061 
   C  13    3.7484     3.3054     3.3055     4.3291     2.1625     4.3288 
   C  14    4.5060     4.3292     3.7485     5.4485     3.3055     4.5057 
   C  15    5.7281     5.4485     4.9992     6.4958     4.3292     5.7275 

              O   7      C   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    3.3054     0.0000 
  Br   9    4.5056     3.7500     0.0000 
   C  10    4.3292     1.2508     3.3075     0.0000 
   C  11    4.5060     2.1655     2.1655     1.2500     0.0000 
   C  12    1.2500     3.7484     3.7484     4.5060     4.3292     0.0000 
   C  13    2.1654     4.9991     4.5060     5.7281     5.4485     1.2507 
   C  14    2.5014     5.7281     5.7281     6.6151     6.4959     2.1667 
   C  15    3.7521     6.9603     6.6150     7.8077     7.6049     3.3096 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    1.2508     0.0000 
   C  15    2.1667     1.2507     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   B   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
  Br   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000


BOND ANGLES
   2    1    3  Car  Car   B2    119.982
   2    1    8  Car  Car  Car    119.982
   3    1    8   B2  Car  Car    120.035
   1    2    4  Car  Car  Car    119.982
   1    2    5  Car  Car   O3    119.982
   4    2    5  Car  Car   O3    120.035
   1    3    6  Car   B2   O3    119.982
   1    3    7  Car   B2   O3    119.941
   6    3    7   O3   B2   O3    120.077
   2    4    9  Car  Car   Br    119.982
   2    4   11  Car  Car  Car    120.037
   9    4   11   Br  Car  Car    119.980
   2    5   12  Car   O3   C3    119.941
   1    8   10  Car  Car  Car    120.037
   8   10   11  Car  Car  Car    119.980
   4   11   10  Car  Car  Car    119.980
   5   12   13   O3   C3   C3    119.941
  12   13   14   C3   C3   C3    120.037
  13   14   15   C3   C3   C3    120.037


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