Sign In Join Free

Products Information

4-(2'-METHOXYBENZYLOXY)PHENYLBORONIC ACID
4-(2'-METHOXYBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12146
CAS:871125-74-5
Supplier:BroadPharm

Get a quote


SMILES:B(c1ccc(OCc2c(OC)cccc2)cc1)(O)O	
FORMULA: C14H15BO4
MASS: 258.0775
EXACT MASS: 258.1063394
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    8.3518     0.0000 
   C   3    1.5000     6.8740     0.0000 
   C   4    6.8740     1.5000     5.4086     0.0000 
   C   5    9.3634     1.4865     7.9325     2.5903     0.0000 
   C   6    2.5986     6.0000     1.5008     4.5000     6.8709     0.0000 
   C   7    2.5986     6.5391     1.5008     5.1971     7.7874     2.6000 
   O   8    6.0000     2.5986     4.5000     1.5008     3.9590     3.9689 
   O   9    1.5008     9.0000     2.5986     7.5000     9.8341     3.0000 
   O  10    1.5008     9.3680     2.5986     7.9379    10.4949     3.9699 
   C  11    4.5000     3.9689     3.0000     2.5986     5.1888     2.5986 
   C  12    3.9689     4.5000     2.5986     3.0000     5.4046     1.5000 
   C  13    3.9689     5.1971     2.5986     3.9699     6.5302     3.0017 
   O  14    9.1218     2.5917     7.7915     2.9945     1.5080     6.5358 
   C  15    9.0000     1.5008     7.5000     2.5986     2.5834     6.8740 
   C  16   10.8131     2.5903     9.3634     3.9635     1.5000     8.3492 
   C  17   10.3901     3.9633     9.1216     4.4953     2.6083     7.7915 
   C  18   10.5000     2.5986     9.0000     3.9689     2.9873     8.3518 
   C  19   11.3249     3.0000     9.8363     4.5000     2.5903     9.0000 

              C   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.9689     0.0000 
   O   9    3.9699     6.8740     0.0000 
   O  10    3.0000     6.8740     2.6000     0.0000 
   C  11    2.5986     1.5000     5.4086     5.4086     0.0000 
   C  12    3.0017     2.5986     4.5000     5.1971     1.5008     0.0000 
   C  13    1.5000     2.5986     5.1971     4.5000     1.5008     2.6000 
   O  14    7.9343     4.4953     9.3657    10.3901     5.4044     5.1930 
   C  15    6.8740     3.0000     9.8363     9.8363     4.5000     5.4086 
   C  16    9.1183     5.1888    11.3230    11.9014     6.5325     6.8709 
   C  17    9.3651     5.9961    10.4980    11.7134     6.8705     6.5351 
   C  18    8.3518     4.5000    11.3249    11.3249     6.0000     6.8740 
   C  19    9.3680     5.4086    12.0000    12.2784     6.8740     7.5000 

              C  13      O  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    6.8705     0.0000 
   C  15    5.4086     3.9633     0.0000 
   C  16    7.7874     2.6027     2.9873     0.0000 
   C  17    8.3489     1.5008     5.1917     3.0089     0.0000 
   C  18    6.8740     4.4953     1.5000     2.5834     5.4040     0.0000 
   C  19    7.9379     3.9645     2.5986     1.4865     4.4953     1.5008 

              C  19
              -----------
   C  19    0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   C   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
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   O  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000


BOND ANGLES
   3    1    9  Car   B2   O3    119.982
   3    1   10  Car   B2   O3    119.982
   9    1   10   O3   B2   O3    120.037
   4    2    5   C3  Car  Car    120.301
   4    2   15   C3  Car  Car    119.982
   5    2   15  Car  Car  Car    119.717
   1    3    6   B2  Car  Car    119.982
   1    3    7   B2  Car  Car    119.982
   6    3    7  Car  Car  Car    120.037
   2    4    8  Car   C3   O3    119.982
   2    5   14  Car  Car   O3    119.875
   2    5   16  Car  Car  Car    120.301
  14    5   16   O3  Car  Car    119.824
   3    6   12  Car  Car  Car    119.982
   3    7   13  Car  Car  Car    119.982
   4    8   11   C3   O3  Car    119.982
   8   11   13   O3  Car  Car    119.982
   8   11   12   O3  Car  Car    119.982
  12   11   13  Car  Car  Car    120.037
   6   12   11  Car  Car  Car    119.982
   7   13   11  Car  Car  Car    119.982
   5   14   17  Car   O3   C3    120.194
   2   15   18  Car  Car  Car    119.982
   5   16   19  Car  Car  Car    120.301
  15   18   19  Car  Car  Car    119.982
  16   19   18  Car  Car  Car    119.717


TORSION ANGLES
   5    2    4    8    179.974
  15    2    4    8      0.026
   6    3    1    9      0.026
   6    3    1   10    179.974
   7    3    1    9    179.974
   7    3    1   10      0.026
   2    4    8   11    179.974
  14    5    2    4      0.026
  14    5    2   15    179.974
  16    5    2    4    179.974
  16    5    2   15      0.026
  12    6    3    1    179.974
  12    6    3    7      0.026
  13    7    3    1    179.974
  13    7    3    6      0.026
   4    8   11   13    179.974
   4    8   11   12      0.026
   8   11   13    7    179.974
  12   11   13    7      0.026
  11   12    6    3      0.026
  11   13    7    3      0.026
  17   14    5    2    179.974
  17   14    5   16      0.026
  18   15    2    4    179.974
  18   15    2    5      0.026
  19   16    5    2      0.026
  19   16    5   14    179.974
  19   18   15    2      0.026
  16   19   18   15      0.026
   6   12   11    8    179.974
   6   12   11   13      0.026
   5   16   19   18      0.026