Sign In Join Free

Products Information

3-formylphenylboronic acid
3-formylphenylboronic acid
ID: BP-11906
CAS:87199-16-4
Supplier:BroadPharm

Get a quote


SMILES:c1cc(cc(c1)B(O)O)C=O	
FORMULA: C7H7BO3
MASS: 149.9397
EXACT MASS: 150.0488245
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   B   7    1.5855     1.7980     1.5856     1.0375     0.5980     1.0375 
   O   8    2.0749     2.1599     1.7969     1.1969     1.0357     1.5840 
   O   9    1.7969     2.1599     2.0749     1.5840     1.0357     1.1970 
   C  10    1.5828     1.0349     0.5953     1.0354     1.5832     1.7953 
   O  11    2.0724     1.5816     1.0331     1.1943     1.7943     2.1572 

              B   7      O   8      O   9      C  10      O  11
              -------------------------------------------------------
   B   7    0.0000 
   O   8    0.5979     0.0000 
   O   9    0.5979     1.0356     0.0000 
   C  10    2.0729     2.1579     2.6077     0.0000 
   O  11    2.1570     2.0729     2.7410     0.5979     0.0000 



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


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    3  Car  Car  Car    120.001
   4    3   10  Car  Car   C2    120.049
   2    3    4  Car  Car  Car    119.999
   2    3   10  Car  Car   C2    119.953
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car   B2    119.999
   6    5    7  Car  Car   B2    120.000
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car   B2   O3    119.997
   5    7    9  Car   B2   O3    119.999
   8    7    9   O3   B2   O3    120.004
   3   10   11  Car   C2   O2    119.956


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