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5-formyl-2-methoxyphenylboronic acid
5-formyl-2-methoxyphenylboronic acid
ID: BP-11847
CAS:127972-02-5
Supplier:BroadPharm

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SMILES:c1(B(O)O)c(ccc(c1)C=O)OC	
FORMULA: C8H9BO4
MASS: 179.9657
EXACT MASS: 180.0593892
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    0.5989     0.0000 
   C   3    0.6000     1.0362     0.0000 
   C   4    0.5975     1.0375     1.0378     0.0000 
   C   5    1.0378     1.5831     0.5975     1.2000     0.0000 
   O   6    2.0750     2.6126     2.1600     1.5869     1.7995     0.0000 
   C   7    1.0375     1.5861     1.1985     0.6010     1.0398     1.0375 
   O   8    1.0362     0.6000     1.5839     1.1964     2.0740     2.7460 
   O   9    1.0375     0.5954     1.1985     1.5829     1.7960     3.1125 
   C  10    1.5821     2.0750     1.7939     1.0375     1.5831     0.5989 
   C  11    1.1985     1.7974     1.0375     1.0398     0.6010     1.1985 
   O  12    1.0398     1.1958     0.6010     1.5863     1.0375     2.7474 
   C  13    1.1985     1.0341     1.0375     1.7960     1.5829     3.1698 
   H  14    1.7939     2.1600     2.1571     1.1964     2.0740     1.0362 

              C   7      O   8      O   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.7974     0.0000 
   O   9    2.0750     1.0341     0.0000 
   C  10    0.5954     2.1600     2.6085     0.0000 
   C  11    0.6000     2.1600     2.1600     1.0341     0.0000 
   O  12    1.7995     1.7958     1.0378     2.3949     1.5869     0.0000 
   C  13    2.1600     1.5825     0.6000     2.7421     2.0750     0.5975 
   H  14    1.0341     2.0750     2.7421     0.6000     1.5825     2.7442 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    2.9924     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   O   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   C  10    0.0000000000
   C  11    0.0000000000
   O  12    0.0000000000
   C  13    0.0000000000
   H  14    0.0000000000


BOND ANGLES
   2    1    3   B2  Car  Car    119.595
   2    1    4   B2  Car  Car    120.265
   3    1    4  Car  Car  Car    120.140
   1    2    8  Car   B2   O3    119.595
   1    2    9  Car   B2   O3    120.614
   8    2    9   O3   B2   O3    119.790
   1    3    5  Car  Car  Car    120.140
   1    3   12  Car  Car   O3    119.944
   5    3   12  Car  Car   O3    119.917
   1    4    7  Car  Car  Car    119.917
   3    5   11  Car  Car  Car    119.917
   4    7   10  Car  Car   C2    120.266
   4    7   11  Car  Car  Car    119.944
  10    7   11   C2  Car  Car    119.790
   6   10    7   O2   C2  Car    120.614
   6   10   14   O2   C2   HC    119.595
   7   10   14  Car   C2   HC    119.790
   5   11    7  Car  Car  Car    119.944
   3   12   13  Car   O3   C3    119.917


TORSION ANGLES
   8    2    1    3    179.974
   8    2    1    4      0.026
   9    2    1    3      0.026
   9    2    1    4    179.974
   5    3    1    2    179.974
   5    3    1    4      0.026
  12    3    1    2      0.026
  12    3    1    4    179.974
   7    4    1    2    179.974
   7    4    1    3      0.026
  11    5    3    1      0.026
  11    5    3   12    179.974
  10    7    4    1    179.974
  11    7    4    1      0.026
   6   10    7    4    179.974
   6   10    7   11      0.026
  14   10    7    4      0.026
  14   10    7   11    179.974
   7   11    5    3      0.026
  13   12    3    1      0.026
  13   12    3    5    179.974
   4    7   11    5      0.026
  10    7   11    5    179.974