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2-hydroxy-5-(4'-fluorophenyl)benzaldehyde
2-hydroxy-5-(4'-fluorophenyl)benzaldehyde
ID: BP-11745
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)c1ccc(c(c1)C=O)O)F	
FORMULA: C13H9FO2
MASS: 216.2078
EXACT MASS: 216.0586577
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0393     0.6001     0.0000 
   C   5    1.0393     1.2000     1.0393     0.5999     0.0000 
   C   6    0.6000     1.0392     1.2001     1.0393     0.6001     0.0000 
   C   7    1.5855     1.7979     1.5856     1.0374     0.5979     1.0375 
   C   8    2.0767     2.1613     1.7980     1.1979     1.0374     1.5859 
   C   9    2.6135     2.7475     2.3980     1.7979     1.5854     2.0767 
   C  10    2.7475     2.9979     2.7476     2.1612     1.7979     2.1613 
   C  11    2.3980     2.7475     2.6135     2.0766     1.5855     1.7979 
   C  12    1.7980     2.1613     2.0767     1.5858     1.0375     1.1980 
   O  13    3.3366     3.5958     3.3366     2.7454     2.3958     2.7455 
   F  14    1.0374     0.5979     1.0374     1.5855     1.7979     1.5855 
   C  15    2.7443     3.1690     3.1113     2.6086     2.0720     2.1578 
   O  16    2.9946     3.3347     3.1687     2.6089     2.1572     2.3945 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0392     0.6000     0.0000 
   C  10    1.2000     1.0392     0.6000     0.0000 
   C  11    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  12    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   O  13    1.7979     1.5855     1.0375     0.5979     1.0374     1.5854 
   F  14    2.3959     2.7455     3.3366     3.5958     3.3366     2.7455 
   C  15    1.5823     1.7943     1.5819     1.0340     0.5943     1.0346 
   O  16    1.5831     1.5826     1.1953     0.5953     0.5966     1.1966 

              O  13      F  14      C  15      O  16
              --------------------------------------------
   O  13    0.0000 
   F  14    4.1938     0.0000 
   C  15    1.1955     3.7393     0.0000 
   O  16    0.5976     3.9265     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0296373003
   C   2    0.1401437937
   C   3    0.0296373003
   C   4    0.0023045234
   C   5    0.0001464459
   C   6    0.0023045234
   C   7    0.0003065116
   C   8    0.0032841655
   C   9    0.0421356027
   C  10    0.1988425413
   C  11    0.0810817936
   C  12    0.0064970925
   O  13   -0.2864619047
   F  14   -0.2041718392
   C  15    0.2373460152
   O  16   -0.2830338653


BOND ANGLES
   2    1    6  Car  Car  Car    120.009
   1    2   14  Car  Car    F    120.004
   3    2   14  Car  Car    F    119.987
   1    2    3  Car  Car  Car    120.009
   2    3    4  Car  Car  Car    119.987
   3    4    5  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    120.004
   4    5    7  Car  Car  Car    120.004
   6    5    7  Car  Car  Car    119.992
   1    6    5  Car  Car  Car    119.987
   5    7    8  Car  Car  Car    119.995
   5    7   12  Car  Car  Car    120.004
   8    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.999
   8    9   10  Car  Car  Car    120.001
   9   10   11  Car  Car  Car    120.001
   9   10   13  Car  Car   O3    120.004
  11   10   13  Car  Car   O3    119.995
  10   11   12  Car  Car  Car    119.999
  10   11   15  Car  Car   C2    119.943
  12   11   15  Car  Car   C2    120.059
   7   12   11  Car  Car  Car    120.001
  11   15   16  Car   C2   O2     60.054


TORSION ANGLES
   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   12    179.974
   6    5    7    8    179.974
   6    5    7   12      0.026
   5    7    8    9    179.974
  12    7    8    9      0.026
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   13    179.974
   9   10   11   12      0.026
   9   10   11   15    179.974
  13   10   11   12    179.974
  13   10   11   15      0.026
  10   11   12    7      0.026
  15   11   12    7    179.974
  11   12    7    5    179.974
  11   12    7    8      0.026
  10   11   15   16      0.026
  12   11   15   16    179.974
   6    1    2   14    179.974
   6    1    2    3      0.026
  14    2    3    4    179.974
   1    2    3    4      0.026