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4-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid
4-[(4-Chloro-3-methylphenoxy)methyl]phenylboronic acid
ID: BP-12102
CAS:871126-05-5
Supplier:BroadPharm

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SMILES:B(c1ccc(COc2cc(c(cc2)Cl)C)cc1)(O)O	
FORMULA: C14H14BClO3
MASS: 276.5232
EXACT MASS: 276.0724524
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    9.0133     7.8055     0.0000 
   C   4    9.4374     8.1969     1.2471     0.0000 
   C   5    7.8055     6.6135     1.2500     2.1634     0.0000 
   C   6    2.1654     1.2507     6.9592     7.5000     5.7276     0.0000 
   C   7    2.1654     1.2507     7.6027     7.8067     6.4943     2.1666 
   C   8    8.7500     7.5000     2.1625     1.2507     2.4978     6.9598 
   C   9    6.9598     5.7284     2.1634     2.5000     1.2471     5.0000 
   O  10    5.7284     4.5071     3.3061     3.7500     2.1634     3.7500 
   O  11    1.2507     2.1654     9.9210    10.2320     8.7493     3.3082 
   O  12    1.2507     2.1654     9.4369    10.0000     8.1964     2.5000 
  Cl  13   10.6801     9.4374     2.1634     1.2500     3.3061     8.7500 
   C  14    3.7500     2.5000     5.4476     5.7284     4.3288     2.1654 
   C  15    5.0000     3.7500     4.3288     4.5071     3.3055     3.3074 
   C  16    7.5000     6.2500     2.4978     2.1654     2.1625     5.7284 
   C  17    3.3074     2.1654     6.4943     6.6149     5.4476     2.5013 
   C  18    3.3074     2.1654     5.7276     6.2500     4.5061     1.2500 
   C  19    9.9210     8.7493     1.2507     2.1625     2.1654     7.8055 

              C   7      C   8      C   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    6.9598     0.0000 
   C   9    5.4492     2.1654     0.0000 
   O  10    4.3309     3.3074     1.2500     0.0000 
   O  11    2.5000     9.4374     7.8067     6.6149     0.0000 
   O  12    3.3082     9.4374     7.5000     6.2500     2.1666     0.0000 
  Cl  13    9.0142     2.1654     3.7500     5.0000    11.4567    11.2500 
   C  14    2.1654     5.0000     3.3074     2.1654     4.5071     4.5071 
   C  15    3.3074     3.7500     2.1654     1.2507     5.7284     5.7284 
   C  16    5.7284     1.2500     1.2507     2.1654     8.1969     8.1969 
   C  17    1.2500     5.7284     4.3309     3.3082     3.7500     4.3309 
   C  18    2.5013     5.7284     3.7500     2.5000     4.3309     3.7500 
   C  19    8.6597     3.3054     3.3055     4.3288    10.8968    10.2311 

             Cl  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   C  14    6.9598     0.0000 
   C  15    5.7284     1.2500     0.0000 
   C  16    3.3074     3.7500     2.5000     0.0000 
   C  17    7.8067     1.2507     2.1654     4.5071     0.0000 
   C  18    7.5000     1.2507     2.1654     4.5071     2.1666     0.0000 
   C  19    2.4978     6.4943     5.4476     3.7484     7.6029     6.6135 

              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
   C   8    0.0000000000
   C   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
  Cl  13    0.0000000000
   C  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
   2    1   11  Car   B2   O3    119.982
   2    1   12  Car   B2   O3    119.982
  11    1   12   O3   B2   O3    120.035
   1    2    6   B2  Car  Car    119.982
   1    2    7   B2  Car  Car    119.982
   6    2    7  Car  Car  Car    120.035
   5    3   19  Car  Car   C3    119.982
   4    3    5  Car  Car  Car    120.077
   4    3   19  Car  Car   C3    119.941
   8    4   13  Car  Car   Cl    119.982
   3    4    8  Car  Car  Car    119.941
   3    4   13  Car  Car   Cl    120.077
   3    5    9  Car  Car  Car    120.077
   2    6   18  Car  Car  Car    119.982
   2    7   17  Car  Car  Car    119.982
   4    8   16  Car  Car  Car    119.982
   5    9   10  Car  Car   O3    120.077
   5    9   16  Car  Car  Car    119.941
  10    9   16   O3  Car  Car    119.982
   9   10   15  Car   O3   C3    119.982
  15   14   17   C3  Car  Car    119.982
  17   14   18  Car  Car  Car    120.035
  15   14   18   C3  Car  Car    119.982
  10   15   14   O3   C3  Car    119.982
   8   16    9  Car  Car  Car    119.982
   7   17   14  Car  Car  Car    119.982
   6   18   14  Car  Car  Car    119.982


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