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3-FORMYL-5-METHYLPHENYLBORONIC ACID
3-FORMYL-5-METHYLPHENYLBORONIC ACID
ID: BP-12104
CAS:870777-33-6
Supplier:BroadPharm

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SMILES:c1(B(O)O)cc(C=O)cc(c1)C	
FORMULA: C8H9BO3
MASS: 163.9663
EXACT MASS: 164.0644745
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    0.8250     0.0000 
   C   3    0.8233     1.4280     0.0000 
   C   4    0.8233     1.4280     1.4250     0.0000 
   C   5    1.4280     2.1821     0.8250     1.6466     0.0000 
   C   6    1.4280     2.1821     1.6466     0.8250     1.4250     0.0000 
   O   7    2.8523     3.5907     2.1781     2.9674     1.4243     2.4678 
   C   8    2.1802     2.8559     1.4280     2.4699     0.8233     2.1769 
   C   9    1.6500     2.4750     1.4280     1.4280     0.8233     0.8233 
   O  10    1.4280     0.8233     2.1802     1.6500     2.8559     2.4750 
   O  11    1.4280     0.8233     1.6500     2.1802     2.4750     2.8559 
   C  12    2.1802     2.8559     2.4699     1.4280     2.1769     0.8233 

              O   7      C   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    0.8208     0.0000 
   C   9    1.6445     1.4250     0.0000 
   O  10    4.2802     3.5926     2.9741     0.0000 
   O  11    3.7761     2.9741     2.9741     1.4250     0.0000 
   C  12    2.9658     2.8500     1.4250     2.9741     3.5926     0.0000 




ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   O   7    0.0000000000
   C   8    0.0000000000
   C   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   C  12    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    120.069
   2    1    4   B2  Car  Car    120.069
   3    1    4  Car  Car  Car    119.863
   1    2   10  Car   B2   O3    120.069
   1    2   11  Car   B2   O3    120.069
  10    2   11   O3   B2   O3    119.863
   1    3    5  Car  Car  Car    120.069
   1    4    6  Car  Car  Car    120.069
   3    5    8  Car  Car   C2    120.069
   3    5    9  Car  Car  Car    120.069
   8    5    9   C2  Car  Car    119.863
   4    6    9  Car  Car  Car    120.069
   4    6   12  Car  Car   C3    120.069
   9    6   12  Car  Car   C3    119.863
   5    8    7  Car   C2   O2    120.069
   5    9    6  Car  Car  Car    119.863


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