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2,6-DIMETHOXYPHENYL-BORONIC ACID
2,6-DIMETHOXYPHENYL-BORONIC ACID
ID: BP-12137
CAS:23112-96-1
Supplier:BroadPharm

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SMILES:c1(B(O)O)c(OC)cccc1OC	
FORMULA: C8H11BO4
MASS: 181.9815
EXACT MASS: 182.0750392
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.4277     0.0000 
   C   3    1.4292     2.4854     0.0000 
   C   4    1.4492     2.4750     2.4978     0.0000 
   O   5    2.4926     1.4375     3.8027     2.8622     0.0000 
   O   6    2.4750     1.4429     2.8643     3.7941     2.4941     0.0000 
   O   7    2.4725     2.8435     3.7754     1.4000     2.4753     4.2864 
   O   8    2.4781     2.8875     1.4235     3.8031     4.3250     2.5014 
   C   9    2.8797     4.3072     2.5000     2.4978     5.1803     5.1797 
   C  10    2.5000     3.7965     2.8797     1.4492     4.3114     4.9750 
   C  11    2.4906     3.8031     1.4450     2.8875     4.9831     4.3093 
   C  12    3.7715     4.2606     4.9398     2.4420     3.7611     5.7035 
   C  13    2.8643     2.5086     2.4750     4.3135     3.8227     1.4542 

              O   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    4.9506     0.0000 
   C   9    3.7754     3.7949     0.0000 
   C  10    2.4725     4.3030     1.4292     0.0000 
   C  11    4.2875     2.4750     1.4450     2.4906     0.0000 
   C  12    1.4171     6.2201     4.2751     2.8459     5.1479     0.0000 
   C  13    5.1630     1.4388     4.9750     5.1797     3.7925     6.5487 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   O   5    0.0000000000
   O   6    0.0000000000
   O   7    0.0000000000
   O   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    120.905
   2    1    4   B2  Car  Car    118.697
   3    1    4  Car  Car  Car    120.398
   1    2    5  Car   B2   O3    120.905
   1    2    6  Car   B2   O3    119.125
   5    2    6   O3   B2   O3    119.969
   1    3    8  Car  Car   O3    120.619
   1    3   11  Car  Car  Car    120.114
   8    3   11   O3  Car  Car    119.268
   1    4    7  Car  Car   O3    120.398
   1    4   10  Car  Car  Car    119.205
   7    4   10   O3  Car  Car    120.398
   4    7   12  Car   O3   C3    120.184
   3    8   13  Car   O3   C3    119.698
  10    9   11  Car  Car  Car    120.114
   4   10    9  Car  Car  Car    120.398
   3   11    9  Car  Car  Car    119.773


TORSION ANGLES
   5    2    1    3    179.974
   5    2    1    4      0.026
   6    2    1    3      0.026
   6    2    1    4    179.974
   8    3    1    2      0.026
   8    3    1    4    179.974
  11    3    1    2    179.974
  11    3    1    4      0.026
   7    4    1    2      0.026
   7    4    1    3    179.974
  10    4    1    2    179.974
  10    4    1    3      0.026
  12    7    4    1    179.974
  12    7    4   10      0.026
  13    8    3    1      0.026
  13    8    3   11    179.974
  11    9   10    4      0.026
   9   10    4    1      0.026
   9   10    4    7    179.974
   9   11    3    1      0.026
   9   11    3    8    179.974
  10    9   11    3      0.026