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4-(2-Pyridinyl)benzaldehyde
4-(2-Pyridinyl)benzaldehyde ID: API-27417
CAS:127406-56-8
Supplier:APIchem

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SMILES:O=Cc1ccc(c2ncccc2)cc1	ChemMol.com
FORMULA: C12H9NO
MASS: 183.2060
EXACT MASS: 183.0684139
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    5.0000     0.0000 
   C   3    3.6055     1.7320     0.0000 
   C   4    4.5826     1.0000     1.0000     0.0000 
   C   5    3.0000     2.0000     1.0000     1.7320     0.0000 
   C   6    3.4641     2.6457     1.0000     1.7320     1.7320     0.0000 
   C   7    1.7320     3.6055     2.0000     3.0000     1.7320     1.7320 
   C   8    2.0000     3.0000     1.7320     2.6457     1.0000     2.0000 
   C   9    2.6457     3.4641     1.7320     2.6457     2.0000     1.0000 
   C  10    5.2915     1.7320     1.7320     1.0000     2.6457     2.0000 
   C  11    6.2450     2.0000     2.6457     1.7320     3.4641     3.0000 
   C  12    6.5574     1.7320     3.0000     2.0000     3.6055     3.6055 
   C  13    6.0000     1.0000     2.6457     1.7320     3.0000     3.4641 
   C  14    1.0000     4.5826     3.0000     4.0000     2.6457     2.6457 
   H  15    3.3533     1.7732     1.4157     1.8396     0.6200     2.2900 
   H  16    4.0130     2.8292     1.4158     1.8397     2.2901     0.6201 
   H  17    1.7732     3.3533     2.2900     3.1407     1.4158     2.6199 
   H  18    2.8292     4.0130     2.2901     3.1408     2.6200     1.4158 
   H  19    5.2100     2.2901     1.8397     1.4158     2.8292     1.7733 
   H  20    6.7056     2.6200     3.1408     2.2901     4.0130     3.3533 
   H  21    7.1725     2.2901     3.6200     2.6200     4.2100     4.2100 
   H  22    6.3328     1.4158     3.1407     2.2900     3.3533     4.0130 
   H  23    1.4158     5.0104     3.3533     4.3433     3.1408     2.8292 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    3.6055     3.4641     3.0000     0.0000 
   C  11    4.5826     4.3589     4.0000     1.0000     0.0000 
   C  12    5.0000     4.5826     4.5826     1.7320     1.0000     0.0000 
   C  13    4.5826     4.0000     4.3589     2.0000     1.7320     1.0000 
   C  14    1.0000     1.7320     1.7320     4.5826     5.5678     6.0000 
   H  15    2.2900     1.4158     2.6199     2.8291     3.5191     3.4849 
   H  16    2.2901     2.6200     1.4158     1.7733     2.7431     3.4849 
   H  17    1.4157     0.6200     2.2900     4.0130     4.8707     5.0104 
   H  18    1.4158     2.2901     0.6201     3.3533     4.3433     5.0104 
   H  19    3.4849     3.5192     2.7431     0.6201     1.4158     2.2901 
   H  20    5.0104     4.8708     4.3433     1.4158     0.6201     1.4158 
   H  21    5.6200     5.1927     5.1927     2.2901     1.4158     0.6200 
   H  22    5.0104     4.3433     4.8707     2.6199     2.2900     1.4157 
   H  23    1.4158     2.2901     1.8397     4.8212     5.8193     6.3328 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.5678     0.0000 
   H  15    2.7431     3.1407     0.0000 
   H  16    3.5192     3.1408     2.8059     0.0000 
   H  17    4.3433     1.8396     1.6200     3.2400     0.0000 
   H  18    4.8708     1.8397     3.2400     1.6200     2.8059     0.0000 
   H  19    2.6200     4.4187     3.1269     1.3800     4.1077     3.0000 
   H  20    2.2901     5.9770     4.1077     3.0000     5.4053     4.6200 
   H  21    1.4158     6.6200     4.0601     4.0601     5.6083     5.6083 
   H  22    0.6200     5.9770     3.0000     4.1077     4.6200     5.4053 
   H  23    5.9770     0.6201     3.6739     3.2380     2.4522     1.7320 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    2.8059     1.6200     0.0000 
   H  22    3.2400     2.8059     1.6199     0.0000 
   H  23    4.5826     6.1810     6.9508     6.4201     0.0000 



ATOMIC CHARGES
   O   1   -0.2956999622
   N   2   -0.2549760093
   C   3    0.0003776078
   C   4    0.0709591880
   C   5   -0.0519141141
   C   6   -0.0519141141
   C   7    0.0142167023
   C   8   -0.0509184618
   C   9   -0.0509184618
   C  10   -0.0356957943
   C  11   -0.0583060358
   C  12   -0.0435546213
   C  13    0.0282547958
   C  14    0.1501989389
   H  15    0.0624277791
   H  16    0.0624277791
   H  17    0.0624592762
   H  18    0.0624592762
   H  19    0.0638887540
   H  20    0.0618684248
   H  21    0.0632654753
   H  22    0.0829556859
   H  23    0.1081378911


BOND ANGLES
   4    2   13  Car  Nar  Car    120.001
   4    3    5  Car  Car  Car    120.001
   4    3    6  Car  Car  Car    120.001
   5    3    6  Car  Car  Car    119.999
   2    4    3  Nar  Car  Car    120.001
   2    4   10  Nar  Car  Car    119.999
   3    4   10  Car  Car  Car    120.001
   3    5    8  Car  Car  Car    120.001
   3    5   15  Car  Car   HC    119.998
   8    5   15  Car  Car   HC    120.002
   3    6    9  Car  Car  Car    120.001
   3    6   16  Car  Car   HC    120.002
   9    6   16  Car  Car   HC    119.997
   8    7    9  Car  Car  Car    119.999
   8    7   14  Car  Car   C2    120.001
   9    7   14  Car  Car   C2    120.001
   5    8    7  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    120.002
   7    8   17  Car  Car   HC    119.998
   6    9    7  Car  Car  Car    120.001
   6    9   18  Car  Car   HC    119.997
   7    9   18  Car  Car   HC    120.002
   4   10   11  Car  Car  Car    120.001
   4   10   19  Car  Car   HC    120.002
  11   10   19  Car  Car   HC    119.997
  10   11   12  Car  Car  Car    120.001
  10   11   20  Car  Car   HC    119.997
  12   11   20  Car  Car   HC    120.002
  11   12   13  Car  Car  Car    119.999
  11   12   21  Car  Car   HC    120.001
  13   12   21  Car  Car   HC    120.001
   2   13   12  Nar  Car  Car    120.001
   2   13   22  Nar  Car   HC    120.002
  12   13   22  Car  Car   HC    119.998
   1   14    7   O2   C2  Car    120.001
   1   14   23   O2   C2   HC    120.002
   7   14   23  Car   C2   HC    119.997


TORSION ANGLES
  13    2    4    3    179.974
  13    2    4   10      0.026
   4    2   13   12      0.026
   4    2   13   22    179.974
   5    3    4    2      0.026
   5    3    4   10    179.974
   6    3    4    2    179.974
   6    3    4   10      0.026
   4    3    5    8    179.974
   4    3    5   15      0.026
   6    3    5    8      0.026
   6    3    5   15    179.974
   4    3    6    9    179.974
   4    3    6   16      0.026
   5    3    6    9      0.026
   5    3    6   16    179.974
   2    4   10   11      0.026
   2    4   10   19    179.974
   3    4   10   11    179.974
   3    4   10   19      0.026
   3    5    8    7      0.026
   3    5    8   17    179.974
  15    5    8    7    179.974
  15    5    8   17      0.026
   3    6    9    7      0.026
   3    6    9   18    179.974
  16    6    9    7    179.974
  16    6    9   18      0.026
   9    7    8    5      0.026
   9    7    8   17    179.974
  14    7    8    5    179.974
  14    7    8   17      0.026
   8    7    9    6      0.026
   8    7    9   18    179.974
  14    7    9    6    179.974
  14    7    9   18      0.026
   8    7   14    1      0.026
   8    7   14   23    179.974
   9    7   14    1    179.974
   9    7   14   23      0.026
   4   10   11   12      0.026
   4   10   11   20    179.974
  19   10   11   12    179.974
  19   10   11   20      0.026
  10   11   12   13      0.026
  10   11   12   21    179.974
  20   11   12   13    179.974
  20   11   12   21      0.026
  11   12   13    2      0.026
  11   12   13   22    179.974
  21   12   13    2    179.974
  21   12   13   22      0.026