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3-CHLORO-4-METHYLPHENYLBORONIC ACID
3-CHLORO-4-METHYLPHENYLBORONIC ACID
ID: BP-12083
CAS:175883-63-3
Supplier:BroadPharm

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SMILES:B(c1cc(c(cc1)C)Cl)(O)O	
FORMULA: C7H8BClO2
MASS: 170.4012
EXACT MASS: 170.0305876
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    2.6625     0.0000 
   C   3    1.5471     1.5506     0.0000 
   C   4    4.1144     1.5866     2.7083     0.0000 
   C   5    4.6612     2.7048     3.1143     1.5375     0.0000 
   C   6    2.6818     2.6838     1.5375     3.1143     2.7083     0.0000 
   C   7    4.0896     3.1042     2.6693     2.6904     1.5784     1.5422 
   O   8    1.5443     4.0711     2.6625     5.3708     5.5900     3.0808 
   O   9    1.5333     3.0724     2.6781     4.6591     5.5875     4.0848 
  Cl  10    5.3879     2.7257     4.1233     1.5344     2.6383     4.6484 
   C  11    6.1837     4.0953     4.6368     2.6435     1.5225     4.1024 

              C   7      O   8      O   9     Cl  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   O   8    4.6230     0.0000 
   O   9    5.3475     2.6693     0.0000 
  Cl  10    4.0838     6.7589     5.6189     0.0000 
   C  11    2.7001     7.0798     7.0733     3.0168     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
   C  11    0.0000000000


BOND ANGLES
   3    1    8  Car   B2   O3    118.918
   3    1    9  Car   B2   O3    120.779
   8    1    9   O3   B2   O3    120.303
   3    2    4  Car  Car  Car    119.366
   1    3    2   B2  Car  Car    118.520
   2    3    6  Car  Car  Car    120.701
   1    3    6   B2  Car  Car    120.779
   2    4   10  Car  Car   Cl    121.692
   2    4    5  Car  Car  Car    119.933
   5    4   10  Car  Car   Cl    118.376
   7    5   11  Car  Car   C3    121.081
   4    5    7  Car  Car  Car    119.407
   4    5   11  Car  Car   C3    119.511
   3    6    7  Car  Car  Car    120.168
   5    7    6  Car  Car  Car    120.425


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