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3-benzoylpyridine
3-benzoylpyridine ID: API-9354
CAS:5424-19-1
Supplier:APIchem

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SMILES:O=C(c1ccccc1)c1cccnc1	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    3.4641     0.0000 
   C   3    1.7320     3.0000     0.0000 
   C   4    1.7320     1.7320     1.7320     0.0000 
   C   5    1.0000     2.6457     1.0000     1.0000     0.0000 
   C   6    2.6458     2.6458     1.0001     2.0000     1.7321     0.0000 
   C   7    2.0000     4.0000     1.0000     2.6457     1.7320     1.7321 
   C   8    2.0000     2.0000     2.6457     1.0000     1.7320     3.0000 
   C   9    3.4641     3.4641     1.7321     3.0000     2.6458     1.0000 
   C  10    3.0000     4.5826     1.7321     3.4641     2.6458     2.0000 
   C  11    2.6457     1.0000     2.0000     1.0000     1.7320     1.7321 
   C  12    3.6055     4.3589     2.0000     3.6056     3.0000     1.7320 
   C  13    3.0000     1.7320     3.4641     1.7320     2.6457     3.6056 
   C  14    3.6055     1.0000     3.6055     2.0000     3.0000     3.4641 
   H  15    2.8292     2.0699     1.4158     1.7733     1.8397     0.6200 
   H  16    1.7732     4.3433     1.4158     2.8292     1.8397     2.2901 
   H  17    1.7732     2.6199     2.8291     1.4157     1.8396     3.3533 
   H  18    2.8292     1.4158     1.7733     1.4158     1.8397     1.2347 
   H  19    4.0130     3.5192     2.2901     3.3533     3.1408     1.4157 
   H  20    3.3533     5.1927     2.2901     4.0131     3.1408     2.6200 
   H  21    4.2100     4.8708     2.6200     4.2100     3.6200     2.2900 
   H  22    3.3533     2.2900     4.0130     2.2900     3.1407     4.2100 
   H  23    4.2100     1.4158     4.2100     2.6200     3.6200     4.0131 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    2.0000     4.0000     0.0000 
   C  10    1.0001     4.3589     1.7320     0.0000 
   C  11    3.0000     1.7320     2.6458     3.6056     0.0000 
   C  12    1.7321     4.5826     1.0000     1.0000     3.4641     0.0000 
   C  13    4.3589     1.0000     4.5826     5.1962     2.0000     5.2915 
   C  14    4.5826     1.7320     4.3589     5.2915     1.7320     5.1962 
   H  15    2.2901     2.7431     1.4158     2.6200     1.2347     2.2901 
   H  16    0.6200     3.5191     2.6200     1.4158     3.3533     2.2901 
   H  17    3.5191     0.6200     4.3433     4.4726     2.2900     4.8212 
   H  18    2.7431     2.2901     2.0699     3.2069     0.6201     2.9435 
   H  19    2.6200     4.3433     0.6200     2.2900     2.8292     1.4158 
   H  20    1.4158     4.8708     2.2901     0.6200     4.2101     1.4158 
   H  21    2.2901     5.1927     1.4158     1.4157     4.0130     0.6200 
   H  22    4.8707     1.4158     5.1927     5.7415     2.6199     5.8808 
   H  23    5.1927     2.2901     4.8708     5.8809     2.2901     5.7415 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    3.2069     2.9436     0.0000 
   H  16    4.4726     4.8212     2.8059     0.0000 
   H  17    1.4158     2.2900     3.1864     3.4641     0.0000 
   H  18    2.6200     2.2901     0.6582     3.1864     2.8059     0.0000 
   H  19    4.8212     4.4726     1.6199     3.2400     4.7431     2.2145 
   H  20    5.7415     5.8809     3.2400     1.6200     4.9340     3.8242 
   H  21    5.8808     5.7415     2.8059     2.8059     5.4399     3.4641 
   H  22    0.6200     1.4157     3.8242     4.9340     1.6200     3.2400 
   H  23    1.4158     0.6200     3.4641     5.4400     2.8059     2.8059 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6200     1.6199     0.0000 
   H  22    5.4399     6.2700     6.4759     0.0000 
   H  23    4.9340     6.4759     6.2700     1.6199     0.0000 



ATOMIC CHARGES
   O   1   -0.2866029260
   N   2   -0.2625545053
   C   3    0.0223053782
   C   4    0.0403244270
   C   5    0.1945878725
   C   6   -0.0509182574
   C   7   -0.0509182574
   C   8   -0.0480285878
   C   9   -0.0610863634
   C  10   -0.0610863634
   C  11    0.0383661017
   C  12   -0.0617201699
   C  13   -0.0429225108
   C  14    0.0275932556
   H  15    0.0624602646
   H  16    0.0624602646
   H  17    0.0625532562
   H  18    0.0836560417
   H  19    0.0617772765
   H  20    0.0617772765
   H  21    0.0617585949
   H  22    0.0632842197
   H  23    0.0829337119


BOND ANGLES
  11    2   14  Car  Nar  Car    120.001
   5    3    6   C2  Car  Car    120.001
   5    3    7   C2  Car  Car    120.001
   6    3    7  Car  Car  Car    119.998
   5    4    8   C2  Car  Car    120.001
   5    4   11   C2  Car  Car    120.001
   8    4   11  Car  Car  Car    119.999
   1    5    3   O2   C2  Car    119.999
   1    5    4   O2   C2  Car    120.001
   3    5    4  Car   C2  Car    120.001
   3    6    9  Car  Car  Car    120.001
   3    6   15  Car  Car   HC    119.998
   9    6   15  Car  Car   HC    120.001
   3    7   10  Car  Car  Car    119.998
   3    7   16  Car  Car   HC    120.002
  10    7   16  Car  Car   HC    120.000
   4    8   13  Car  Car  Car    120.001
   4    8   17  Car  Car   HC    119.998
  13    8   17  Car  Car   HC    120.002
   6    9   12  Car  Car  Car    120.001
   6    9   19  Car  Car   HC    119.998
  12    9   19  Car  Car   HC    120.002
   7   10   12  Car  Car  Car    120.001
   7   10   20  Car  Car   HC    119.998
  12   10   20  Car  Car   HC    120.001
   2   11    4  Nar  Car  Car    120.001
   2   11   18  Nar  Car   HC    119.997
   4   11   18  Car  Car   HC    120.002
   9   12   10  Car  Car  Car    120.001
   9   12   21  Car  Car   HC    120.002
  10   12   21  Car  Car   HC    119.998
   8   13   14  Car  Car  Car    120.001
   8   13   22  Car  Car   HC    120.002
  14   13   22  Car  Car   HC    119.998
   2   14   13  Nar  Car  Car    119.999
   2   14   23  Nar  Car   HC    120.001
  13   14   23  Car  Car   HC    120.001


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