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2-hydroxy-5-(4'-methoxyphenyl)benzaldehyde
2-hydroxy-5-(4'-methoxyphenyl)benzaldehyde
ID: BP-11876
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)c1cc(c(cc1)O)C=O)OC	
FORMULA: C14H12O3
MASS: 228.2433
EXACT MASS: 228.0786442
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 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   C   8    2.0766     2.1613     1.7979     1.1979     1.0374     1.5858 
   C   9    2.6135     2.7475     2.3980     1.7980     1.5855     2.0767 
   C  10    2.7475     2.9980     2.7476     2.1614     1.7980     2.1614 
   C  11    2.3979     2.7475     2.6134     2.0767     1.5855     1.7979 
   C  12    1.7979     2.1613     2.0767     1.5859     1.0375     1.1979 
   O  13    1.0375     0.5979     1.0374     1.5854     1.7979     1.5855 
   C  14    1.5839     1.0356     1.1969     1.7969     2.1599     2.0749 
   O  15    3.3366     3.5958     3.3366     2.7455     2.3959     2.7455 
   C  16    3.1135     3.1715     2.7468     2.1603     2.0743     2.6108 
   O  17    3.6433     3.6441     3.1699     2.6099     2.6089     3.1681 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    1.0393     0.6001     0.0000 
   C  10    1.2001     1.0393     0.6000     0.0000 
   C  11    1.0392     1.2000     1.0393     0.6001     0.0000 
   C  12    0.6000     1.0392     1.2001     1.0393     0.6000     0.0000 
   O  13    2.3958     2.7454     3.3366     3.5959     3.3365     2.7455 
   C  14    2.7441     2.9948     3.5948     3.9291     3.7415     3.1694 
   O  15    1.7979     1.5855     1.0374     0.5979     1.0375     1.5855 
   C  16    1.5843     1.0369     0.5956     1.0340     1.5824     1.7957 
   O  17    2.1578     1.5823     1.1935     1.5804     2.1564     2.3935 

              O  13      C  14      O  15      C  16      O  17
              -------------------------------------------------------
   O  13    0.0000 
   C  14    0.5979     0.0000 
   O  15    4.1938     4.5225     0.0000 
   C  16    3.7418     3.9291     1.1943     0.0000 
   O  17    4.1928     4.3196     1.5802     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0369002014
   C   2    0.1387338882
   C   3    0.0369002014
   C   4    0.0031122679
   C   5    0.0002028565
   C   6    0.0031122679
   C   7    0.0003072518
   C   8    0.0064970955
   C   9    0.0810817936
   C  10    0.1988425413
   C  11    0.0421356027
   C  12    0.0032841685
   O  13   -0.4714269525
   C  14    0.2524665708
   O  15   -0.2864619047
   C  16    0.2373460152
   O  17   -0.2830338653


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   13  Car  Car   O3    120.004
   3    2   13  Car  Car   O3    119.995
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    120.004
   6    5    7  Car  Car  Car    119.995
   1    6    5  Car  Car  Car    119.999
   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    120.003
   8    9   10  Car  Car  Car    119.996
   8    9   16  Car  Car   C2    120.271
  10    9   16  Car  Car   C2    119.733
   9   10   11  Car  Car  Car    119.996
   9   10   15  Car  Car   O3    119.996
  11   10   15  Car  Car   O3    120.008
  10   11   12  Car  Car  Car    120.003
   7   12   11  Car  Car  Car    120.001
   2   13   14  Car   O3   C3    120.004
   9   16   17  Car   C2   O2    179.737


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
   7    8    9   16    179.974
   8    9   10   11      0.026
   8    9   10   15    179.974
  16    9   10   11    179.974
  16    9   10   15      0.026
   9   10   11   12      0.026
  15   10   11   12    179.974
  10   11   12    7      0.026
  11   12    7    5    179.974
  11   12    7    8      0.026
   1    2   13   14    179.974
   3    2   13   14      0.026
   8    9   16   17      0.026
  10    9   16   17    179.974
   6    1    2   13    179.974
   6    1    2    3      0.026
  13    2    3    4    179.974
   1    2    3    4      0.026