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4-METHYLPHENYLBORONIC ACID
4-METHYLPHENYLBORONIC ACID
ID: BP-12105
CAS:5720-05-8
Supplier:BroadPharm

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SMILES:B(c1ccc(cc1)C)(O)O	
FORMULA: C7H9BO2
MASS: 135.9562
EXACT MASS: 136.0695599
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    1.4333     0.0000 
   C   3    2.4807     1.4301     0.0000 
   C   4    2.4828     1.4337     2.4792     0.0000 
   O   5    1.4109     2.4600     2.8500     3.7692     0.0000 
   O   6    1.4229     2.4766     3.7819     2.8667     2.4543     0.0000 
   C   7    3.8068     2.4952     1.4500     2.8721     4.3000     4.9718 
   C   8    3.8081     2.4973     2.8721     1.4500     4.9573     4.3167 
   C   9    4.3208     2.8875     2.4988     2.5008     5.1681     5.1853 
   C  10    5.7458     4.3125     3.8028     3.8042     6.5612     6.5784 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    2.4792     0.0000 
   C   9    1.4321     1.4357     0.0000 
   C  10    2.4771     2.4792     1.4250     0.0000 



ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000


BOND ANGLES
   2    1    5  Car   B2   O3    119.745
   2    1    6  Car   B2   O3    120.245
   5    1    6   O3   B2   O3    120.010
   1    2    3   B2  Car  Car    120.077
   1    2    4   B2  Car  Car    119.993
   3    2    4  Car  Car  Car    119.929
   2    3    7  Car  Car  Car    120.077
   2    4    8  Car  Car  Car    119.993
   3    7    9  Car  Car  Car    120.219
   4    8    9  Car  Car  Car    120.135
   8    9   10  Car  Car   C3    120.135
   7    9    8  Car  Car  Car    119.646
   7    9   10  Car  Car   C3    120.219


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