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2-chloro-4-phenyl-pyridine-3-carbonitrile
2-chloro-4-phenyl-pyridine-3-carbonitrile ID: AN-12852
CAS:163563-64-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1nccc(c2ccccc2)c1C#N	2764384
FORMULA: C12H7ClN2
MASS: 214.6504
EXACT MASS: 214.0297759
INTERATOMIC DISTANCES

             Cl   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    2.6457     3.6056     0.0000 
   C   4    3.4641     3.0000     2.6458     0.0000 
   C   5    2.6458     2.0000     2.6458     1.0000     0.0000 
   C   6    1.7320     1.7321     2.0000     1.7321     1.0001     0.0000 
   C   7    4.3589     3.6055     3.6055     1.0000     1.7320     2.6458 
   C   8    3.6055     3.6056     2.0000     1.0001     1.7321     2.0000 
   C   9    3.0000     1.7320     3.6055     1.7320     1.0000     1.7321 
   C  10    5.1962     4.5826     4.0000     1.7320     2.6457     3.4641 
   C  11    4.5826     4.5826     2.6457     1.7321     2.6458     3.0000 
   C  12    5.2915     5.0000     3.6056     2.0000     3.0000     3.6056 
   C  13    1.0000     1.0001     2.6457     2.6458     1.7321     1.0000 
   C  14    2.6458     1.0000     4.0000     2.6457     1.7320     2.0000 
   C  15    2.0000     2.6458     1.0000     2.0000     1.7321     1.0000 
   H  16    4.4726     3.4849     4.0601     1.4157     1.8396     2.8292 
   H  17    3.2069     3.4849     1.3800     1.4158     1.8397     1.7732 
   H  18    3.6200     2.2900     4.0601     1.8396     1.4157     2.2901 
   H  19    5.7415     5.0104     4.6200     2.2900     3.1407     4.0130 
   H  20    4.8212     5.0104     2.6008     2.2901     3.1408     3.3533 
   H  21    5.8809     5.6200     4.0601     2.6200     3.6200     4.2101 
   H  22    3.1408     1.4157     4.6200     3.1407     2.2900     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     2.6458     0.0000 
   C  10    1.0000     2.0000     3.0000     0.0000 
   C  11    2.0000     1.0000     3.4641     1.7321     0.0000 
   C  12    1.7320     1.7321     3.6055     1.0000     1.0001     0.0000 
   C  13    3.4641     3.0000     2.0000     4.3589     4.0000     4.5826 
   C  14    3.0000     3.4641     1.0000     4.0000     4.3589     4.5826 
   C  15    3.0000     1.7320     2.6458     3.6056     2.6457     3.4641 
   H  16    0.6200     2.2901     1.7732     1.4158     2.6200     2.2900 
   H  17    2.2901     0.6200     2.8292     2.6200     1.4158     2.2901 
   H  18    1.7732     2.8292     0.6200     2.7431     3.5192     3.4849 
   H  19    1.4158     2.6200     3.3533     0.6200     2.2901     1.4157 
   H  20    2.6200     1.4158     4.0130     2.2901     0.6200     1.4158 
   H  21    2.2901     2.2901     4.2100     1.4158     1.4158     0.6200 
   H  22    3.3533     4.0130     1.4158     4.3433     4.8708     5.0104 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    1.7320     3.0000     0.0000 
   H  16    3.5192     2.7431     3.3533     0.0000 
   H  17    2.7431     3.5192     1.2347     2.8059     0.0000 
   H  18    2.6200     1.4158     3.1408     1.3800     3.1269     0.0000 
   H  19    4.8708     4.3433     4.2100     1.6200     3.2400     3.0000 
   H  20    4.3433     4.8708     2.8292     3.2400     1.6200     4.1077 
   H  21    5.1927     5.1927     4.0131     2.8059     2.8059     4.0601 
   H  22    2.2901     0.6200     3.6200     3.0000     4.1077     1.6200 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    1.6199     1.6200     0.0000 
   H  22    4.6200     5.4053     5.6083     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0606443433
   N   2   -0.2421958141
   N   3   -0.1907540251
   C   4   -0.0165138939
   C   5    0.0038503142
   C   6    0.0961581863
   C   7   -0.0539907428
   C   8   -0.0539907428
   C   9   -0.0345411624
   C  10   -0.0611836464
   C  11   -0.0611836464
   C  12   -0.0617225888
   C  13    0.1470633605
   C  14    0.0298978108
   C  15    0.1027987331
   H  16    0.0623621648
   H  17    0.0623621648
   H  18    0.0639102166
   H  19    0.0617760803
   H  20    0.0617760803
   H  21    0.0617585856
   H  22    0.0830069088


BOND ANGLES
  13    2   14  Car  Nar  Car    120.001
   5    4    7  Car  Car  Car    120.001
   5    4    8  Car  Car  Car    119.998
   7    4    8  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    119.998
   4    5    9  Car  Car  Car    120.001
   6    5    9  Car  Car  Car    120.001
   5    6   13  Car  Car  Car    119.998
   5    6   15  Car  Car   C1    120.001
  13    6   15  Car  Car   C1    120.001
   4    7   10  Car  Car  Car    120.001
   4    7   16  Car  Car   HC    119.998
  10    7   16  Car  Car   HC    120.002
   4    8   11  Car  Car  Car    119.998
   4    8   17  Car  Car   HC    120.000
  11    8   17  Car  Car   HC    120.002
   5    9   14  Car  Car  Car    120.001
   5    9   18  Car  Car   HC    119.998
  14    9   18  Car  Car   HC    120.002
   7   10   12  Car  Car  Car    120.001
   7   10   19  Car  Car   HC    120.002
  12   10   19  Car  Car   HC    119.998
   8   11   12  Car  Car  Car    119.998
   8   11   20  Car  Car   HC    120.002
  12   11   20  Car  Car   HC    120.000
  10   12   11  Car  Car  Car    120.001
  10   12   21  Car  Car   HC    120.001
  11   12   21  Car  Car   HC    119.998
   1   13    2   Cl  Car  Nar    120.001
   1   13    6   Cl  Car  Car    120.001
   2   13    6  Nar  Car  Car    119.998
   2   14    9  Nar  Car  Car    120.001
   2   14   22  Nar  Car   HC    119.998
   9   14   22  Car  Car   HC    120.002
   3   15    6   N1   C1  Car    179.974


TORSION ANGLES
  14    2   13    1    179.974
  14    2   13    6      0.026
  13    2   14    9      0.026
  13    2   14   22    179.974
   7    4    5    6    179.974
   7    4    5    9      0.026
   8    4    5    6      0.026
   8    4    5    9    179.974
   5    4    7   10    179.974
   5    4    7   16      0.026
   8    4    7   10      0.026
   8    4    7   16    179.974
   5    4    8   11    179.974
   5    4    8   17      0.026
   7    4    8   11      0.026
   7    4    8   17    179.974
   4    5    6   13    179.974
   4    5    6   15      0.026
   9    5    6   13      0.026
   9    5    6   15    179.974
   4    5    9   14    179.974
   4    5    9   18      0.026
   6    5    9   14      0.026
   6    5    9   18    179.974
   5    6   13    1    179.974
   5    6   13    2      0.026
  15    6   13    1      0.026
  15    6   13    2    179.974
   5    6   15    3    180.000
  13    6   15    3    180.000
   4    7   10   12      0.026
   4    7   10   19    179.974
  16    7   10   12    179.974
  16    7   10   19      0.026
   4    8   11   12      0.026
   4    8   11   20    179.974
  17    8   11   12    179.974
  17    8   11   20      0.026
   5    9   14    2      0.026
   5    9   14   22    179.974
  18    9   14    2    179.974
  18    9   14   22      0.026
   7   10   12   11      0.026
   7   10   12   21    179.974
  19   10   12   11    179.974
  19   10   12   21      0.026
   8   11   12   10      0.026
   8   11   12   21    179.974
  20   11   12   10    179.974
  20   11   12   21      0.026