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3-BROMO-2-BUTOXY-5-METHYLPHENYLBORONIC ACID
3-BROMO-2-BUTOXY-5-METHYLPHENYLBORONIC ACID
ID: BP-12151
CAS:870718-03-9
Supplier:BroadPharm

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SMILES:c1(c(c(cc(c1)C)Br)OCCCC)B(O)O	
FORMULA: C11H16BBrO3
MASS: 286.9579
EXACT MASS: 286.0375868
INTERATOMIC DISTANCES

              C   1      C   2      B   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   B   3    1.2507     2.1654     0.0000 
   C   4    2.1655     1.2508     3.3083     0.0000 
   C   5    1.2508     2.1655     2.1667     2.5000     0.0000 
   C   6    2.5014     2.1667     3.7521     1.2507     2.1654     0.0000 
   C   7    2.1667     2.5014     3.3096     2.1654     1.2507     1.2500 
   O   8    2.1654     1.2507     2.5000     2.1667     3.3083     3.3096 
  Br   9    3.3075     2.1655     4.3309     1.2500     3.7500     2.1654 
   O  10    2.1654     3.3074     1.2500     4.3309     2.5014     4.5087 
   O  11    2.1625     2.4978     1.2471     3.7485     3.3055     4.5060 
   C  12    3.3096     3.7521     4.3333     3.3082     2.1666     2.1654 
   C  13    2.4978     2.1625     2.1634     3.3055     3.7485     4.3292 
   C  14    3.7484     3.3054     3.3055     4.3292     4.9992     5.4485 
   C  15    4.5060     4.3291     3.7484     5.4485     5.7281     6.4958 
   C  16    5.7281     5.4485     4.9992     6.4959     6.9604     7.6049 

              C   7      O   8     Br   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.7521     0.0000 
  Br   9    3.3074     2.5014     0.0000 
   O  10    3.7521     3.7500     5.4493     0.0000 
   O  11    4.3292     2.1634     4.5057     2.1634     0.0000 
   C  12    1.2507     5.0027     4.3309     4.5100     5.4485     0.0000 
   C  13    4.5060     1.2471     3.7485     3.3061     1.2500     5.7281 
   C  14    5.7281     2.1625     4.5060     4.3288     2.1654     6.9603 
   C  15    6.6150     3.3054     5.7281     4.5056     2.5013     7.8076 
   C  16    7.8077     4.3292     6.6151     5.7275     3.7521     9.0160 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.2507     0.0000 
   C  15    2.1666     1.2507     0.0000 
   C  16    3.3096     2.1667     1.2508     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   B   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
  Br   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000


BOND ANGLES
   2    1    3  Car  Car   B2    119.982
   2    1    5  Car  Car  Car    119.980
   3    1    5   B2  Car  Car    120.037
   1    2    4  Car  Car  Car    119.980
   1    2    8  Car  Car   O3    119.982
   4    2    8  Car  Car   O3    120.037
   1    3   10  Car   B2   O3    119.982
   1    3   11  Car   B2   O3    119.941
  10    3   11   O3   B2   O3    120.077
   2    4    9  Car  Car   Br    119.980
   2    4    6  Car  Car  Car    120.037
   6    4    9  Car  Car   Br    119.982
   1    5    7  Car  Car  Car    120.037
   4    6    7  Car  Car  Car    119.982
   5    7    6  Car  Car  Car    119.982
   6    7   12  Car  Car   C3    119.982
   5    7   12  Car  Car   C3    120.035
   2    8   13  Car   O3   C3    119.941
   8   13   14   O3   C3   C3    119.941
  13   14   15   C3   C3   C3    120.035
  14   15   16   C3   C3   C3    120.037


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    5      0.026
   8    2    1    3      0.026
   8    2    1    5    179.974
  10    3    1    2    179.974
  10    3    1    5      0.026
  11    3    1    2      0.026
  11    3    1    5    179.974
   9    4    2    1    179.974
   9    4    2    8      0.026
   6    4    2    1      0.026
   6    4    2    8    179.974
   7    5    1    2      0.026
   7    5    1    3    179.974
   4    6    7    5      0.026
   4    6    7   12    179.974
   6    7    5    1      0.026
  12    7    5    1    179.974
  13    8    2    1      0.026
  13    8    2    4    179.974
  14   13    8    2    179.974
  15   14   13    8    179.974
  16   15   14   13    179.974
   7    6    4    2      0.026
   7    6    4    9    179.974