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3-CHLORO-4-METHOXYPHENYLBORONIC ACID
3-CHLORO-4-METHOXYPHENYLBORONIC ACID
ID: BP-12143
CAS:175883-60-0
Supplier:BroadPharm

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SMILES:B(c1cc(c(cc1)OC)Cl)(O)O	
FORMULA: C7H8BClO3
MASS: 186.4006
EXACT MASS: 186.0255022
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    2.6750     0.0000 
   C   3    1.5294     1.5294     0.0000 
   C   4    4.0805     1.5294     2.6750     0.0000 
   C   5    4.6208     2.6534     3.0916     1.5500     0.0000 
   C   6    2.6534     2.6534     1.5500     3.0916     2.6750     0.0000 
   C   7    4.0506     3.0417     2.6606     2.6606     1.5334     1.5334 
   O   8    1.5458     3.0895     2.6498     4.6187     5.5522     4.0639 
   O   9    1.5294     4.0805     2.6750     5.3500     5.5700     3.0916 
  Cl  10    5.3250     2.6501     4.0597     1.5179     2.6590     4.6095 
   O  11    6.1449     4.0530     4.6158     2.6699     1.5242     4.0621 
   C  12    7.0385     4.6027     5.5362     3.0742     2.6255     5.3002 

              C   7      O   8      O   9     Cl  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    5.3104     0.0000 
   O   9    4.6249     2.6498     0.0000 
  Cl  10    4.0499     5.5391     6.7060     0.0000 
   O  11    2.6501     7.0449     7.0565     3.0875     0.0000 
   C  12    4.0239     7.6921     8.1339     2.7026     1.4994     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
  Cl  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000


BOND ANGLES
   3    1    8  Car   B2   O3    119.010
   3    1    9  Car   B2   O3    121.980
   8    1    9   O3   B2   O3    119.010
   3    2    4  Car  Car  Car    121.980
   1    3    2   B2  Car  Car    121.980
   2    3    6  Car  Car  Car    119.010
   1    3    6   B2  Car  Car    119.010
   2    4   10  Car  Car   Cl    120.835
   2    4    5  Car  Car  Car    119.010
   5    4   10  Car  Car   Cl    120.155
   7    5   11  Car  Car   O3    120.158
   4    5    7  Car  Car  Car    119.281
   4    5   11  Car  Car   O3    120.561
   3    6    7  Car  Car  Car    119.281
   5    7    6  Car  Car  Car    121.437
   5   11   12  Car   O3   C3    120.524


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