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2-(4-Amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile
2-(4-Amino-2-chloro-5-methylphenyl)-2-(4-chlorophenyl)acetonitrile ID: API-34129
CAS:61437-85-2
Supplier:APIchem

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SMILES:Clc1c([C@@H](c2ccc(Cl)cc2)C#N)cc(c(N)c1)C	ChemMol.com
FORMULA: C15H12Cl2N2
MASS: 291.1752
EXACT MASS: 290.0377538
INTERATOMIC DISTANCES

             Cl   1     Cl   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    6.0000     0.0000 
   N   3    3.4641     6.9283     0.0000 
   N   4    2.0000     5.2915     5.2915     0.0000 
   C   5    2.0000     4.0001     4.0000     2.0000     0.0000 
   C   6    1.7320     4.5827     3.0000     2.6457     1.0000     0.0000 
   C   7    3.0000     3.0000     4.5826     2.6458     1.0001     1.7321 
   C   8    2.6458     4.3589     2.6458     3.6056     1.7321     1.0001 
   C   9    3.0000     5.1962     1.7321     4.3589     2.6458     1.7321 
   C  10    1.0000     5.5678     2.6457     2.6457     1.7320     1.0000 
   C  11    2.6457     6.0828     1.0000     4.3589     3.0000     2.0000 
   C  12    1.7320     6.2450     1.7320     3.6055     2.6457     1.7320 
   C  13    3.6056     2.6458     5.5678     2.6458     1.7321     2.6458 
   C  14    3.6055     2.6458     4.3589     3.6055     1.7321     2.0000 
   C  15    4.0000     5.2915     2.0000     5.2915     3.4641     2.6458 
   C  16    1.7320     4.5826     4.5826     1.0000     1.0000     1.7320 
   C  17    4.5826     1.7321     6.2450     3.6055     2.6458     3.4641 
   C  18    4.5826     1.7321     5.1962     4.3589     2.6458     3.0000 
   C  19    5.0000     1.0001     6.0828     4.3589     3.0000     3.6056 
   H  20    2.3715     3.7290     4.6200     1.7732     0.6200     1.6200 
   H  21    3.1408     3.7980     3.1408     3.8242     1.8397     1.4158 
   H  22    1.8397     6.8429     1.8396     3.8242     3.1407     2.2900 
   H  23    3.4849     3.1409     5.8193     2.2146     1.8397     2.8292 
   H  24    3.4849     3.1408     3.7980     3.8242     1.8397     1.7733 
   H  25    4.0477     5.9015     1.4956     5.5256     3.8121     2.9083 
   H  26    4.6200     5.4428     2.3716     5.8808     4.0130     3.2380 
   H  27    4.0478     4.6842     2.5558     5.1222     3.1995     2.5121 
   H  28    5.0104     1.8397     6.8428     3.8242     3.1408     4.0131 
   H  29    5.0105     1.8397     5.2331     4.9340     3.1409     3.3533 
   H  30    3.5191     7.4716     0.6200     5.4428     4.3433     3.3533 
   H  31    4.0130     6.9559     0.6201     5.7745     4.3433     3.3533 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    3.0000     1.0000     0.0000 
   C  10    2.6458     1.7321     2.0000     0.0000 
   C  11    3.6056     1.7321     1.0001     1.7320     0.0000 
   C  12    3.4641     2.0000     1.7321     1.0000     1.0000     0.0000 
   C  13    1.0000     3.0000     4.0000     3.4641     4.5826     4.3589 
   C  14    1.0000     1.7320     2.6457     3.0000     3.4641     3.6056 
   C  15    3.6055     1.7320     1.0000     3.0000     1.7321     2.6458 
   C  16    1.7321     2.6458     3.4641     2.0000     3.6055     3.0000 
   C  17    1.7320     3.6055     4.5826     4.3589     5.2915     5.1962 
   C  18    1.7320     2.6457     3.4641     4.0000     4.3589     4.5826 
   C  19    2.0000     3.4641     4.3589     4.5826     5.1962     5.2915 
   H  20    0.8744     2.2901     3.2380     2.2901     3.6200     3.2380 
   H  21    1.7732     0.6200     1.4158     2.2901     2.2901     2.6200 
   H  22    4.0130     2.6200     2.2901     1.4158     1.4157     0.6200 
   H  23    1.4158     3.3533     4.3433     3.5191     4.8212     4.4726 
   H  24    1.4158     1.2346     2.0699     2.7431     2.9436     3.2069 
   H  25    4.0750     2.1114     1.1766     3.0634     1.5201     2.5121 
   H  26    4.0601     2.2900     1.6199     3.6200     2.2901     3.2380 
   H  27    3.1879     1.5200     1.1766     3.0634     2.1115     2.9083 
   H  28    2.2901     4.2100     5.1927     4.8708     5.8809     5.7415 
   H  29    2.2901     2.8292     3.5192     4.3434     4.4727     4.8213 
   H  30    5.0104     3.1408     2.2901     2.8292     1.4158     1.8397 
   H  31    4.8212     2.8292     1.8397     3.1408     1.4158     2.2901 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    4.5826     3.0000     0.0000 
   C  16    2.0000     2.6458     4.3589     0.0000 
   C  17    1.0000     2.0000     5.0000     3.0000     0.0000 
   C  18    2.0000     1.0000     3.6055     3.4641     1.7320     0.0000 
   C  19    1.7320     1.7320     4.5826     3.6055     1.0000     1.0000 
   H  20    1.2347     1.8397     4.0131     0.8743     2.2146     2.6009 
   H  21    2.7431     1.2347     1.8397     2.8292     3.2069     2.0699 
   H  22    4.8708     4.2100     3.1408     3.3533     5.7415     5.1927 
   H  23    0.6201     2.2901     5.0104     1.7732     1.4158     2.6200 
   H  24    2.2901     0.6200     2.3800     2.8292     2.6200     1.4158 
   H  25    5.0675     3.5505     0.6200     4.6403     5.5456     4.2047 
   H  26    5.0104     3.3533     0.6200     4.9340     5.3371     3.8242 
   H  27    4.1339     2.4825     0.6200     4.1517     4.4739     3.0148 
   H  28    1.4158     2.6200     5.6200     3.3533     0.6200     2.2901 
   H  29    2.6200     1.4158     3.4849     4.0131     2.2901     0.6201 
   H  30    5.9770     4.8708     2.6200     4.8212     6.7056     5.7415 
   H  31    5.8193     4.4726     1.7732     5.0104     6.4222     5.2330 

              C  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   C  19    0.0000 
   H  20    2.7431     0.0000 
   H  21    2.9435     2.2901     0.0000 
   H  22    5.8808     3.7058     3.2400     0.0000 
   H  23    2.2901     1.2347     3.1864     4.9340     0.0000 
   H  24    2.2901     2.1302     0.6582     3.8242     2.8059     0.0000 
   H  25    5.1724     4.3934     2.3470     2.9170     5.4575     2.9333 
   H  26    4.8212     4.5380     2.2901     3.7058     5.4752     2.7431 
   H  27    4.0019     3.6981     1.4245     3.4624     4.6037     1.8690 
   H  28    1.4158     2.6458     3.8242     6.2700     1.6200     3.2400 
   H  29    1.4158     3.1645     2.2146     5.4400     3.2401     1.6200 
   H  30    6.6018     4.9591     3.6739     1.7320     6.1810     4.3318 
   H  31    6.1648     4.9592     3.2380     2.4522     6.1235     3.8787 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 
   H  28    6.1647     5.9543     5.0925     0.0000 
   H  29    4.1017     3.6056     2.8694     2.8059     0.0000 
   H  30    2.1060     2.9788     3.1721     7.2920     5.8081     0.0000 
   H  31    1.1752     2.0000     2.3825     7.0323     5.1962     1.0739 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0831491094
  Cl   2   -0.0835412674
   N   3   -0.3577215484
   N   4   -0.1955842911
   C   5    0.0973519551
   C   6   -0.0075443703
   C   7   -0.0261025685
   C   8   -0.0509700787
   C   9   -0.0294244064
   C  10    0.0474480022
   C  11    0.0288972027
   C  12   -0.0221286288
   C  13   -0.0556412295
   C  14   -0.0556412295
   C  15   -0.0379614134
   C  16    0.0753384010
   C  17   -0.0430832175
   C  18   -0.0430832175
   C  19    0.0409940311
   H  20    0.0552783318
   H  21    0.0624402300
   H  22    0.0650624610
   H  23    0.0621203667
   H  24    0.0621203667
   H  25    0.0278109160
   H  26    0.0278109160
   H  27    0.0278109160
   H  28    0.0632155689
   H  29    0.0632155689
   H  30    0.1423306711
   H  31    0.1423306711


BOND ANGLES
  11    3   30  Car  Npl   HC    120.002
  11    3   31  Car  Npl   HC    119.997
  30    3   31   HC  Npl   HC    120.001
   6    5    7  Car   C3  Car    119.998
   6    5   16  Car   C3   C1    120.001
   6    5   20  Car   C3   HC    179.974
   7    5   16  Car   C3   C1    120.001
   7    5   20  Car   C3   HC     60.002
  16    5   20   C1   C3   HC     59.999
   5    6    8   C3  Car  Car    119.998
   5    6   10   C3  Car  Car    120.001
   8    6   10  Car  Car  Car    120.001
   5    7   13   C3  Car  Car    119.998
   5    7   14   C3  Car  Car    120.001
  13    7   14  Car  Car  Car    120.001
   6    8    9  Car  Car  Car    119.998
   6    8   21  Car  Car   HC    120.000
   9    8   21  Car  Car   HC    120.002
   8    9   11  Car  Car  Car    119.998
   8    9   15  Car  Car   C3    120.001
  11    9   15  Car  Car   C3    120.001
   1   10    6   Cl  Car  Car    119.999
   1   10   12   Cl  Car  Car    120.001
   6   10   12  Car  Car  Car    120.001
   3   11    9  Npl  Car  Car    119.998
   3   11   12  Npl  Car  Car    120.001
   9   11   12  Car  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   22  Car  Car   HC    120.002
  11   12   22  Car  Car   HC    119.998
   7   13   17  Car  Car  Car    120.001
   7   13   23  Car  Car   HC    119.997
  17   13   23  Car  Car   HC    120.002
   7   14   18  Car  Car  Car    119.999
   7   14   24  Car  Car   HC    120.001
  18   14   24  Car  Car   HC    120.001
   9   15   25  Car   C3   HC     89.999
   9   15   26  Car   C3   HC    179.974
   9   15   27  Car   C3   HC     90.001
  25   15   26   HC   C3   HC     90.000
  25   15   27   HC   C3   HC    179.974
  26   15   27   HC   C3   HC     90.000
   4   16    5   N1   C1   C3    179.974
  13   17   19  Car  Car  Car    119.999
  13   17   28  Car  Car   HC    120.001
  19   17   28  Car  Car   HC    120.001
  14   18   19  Car  Car  Car    120.001
  14   18   29  Car  Car   HC    120.002
  19   18   29  Car  Car   HC    119.997
   2   19   17   Cl  Car  Car    120.001
   2   19   18   Cl  Car  Car    119.998
  17   19   18  Car  Car  Car    120.001


TORSION ANGLES
  30    3   11    9    179.974
  30    3   11   12      0.026
  31    3   11    9      0.026
  31    3   11   12    179.974
   7    5    6    8      0.026
   7    5    6   10    179.974
  16    5    6    8    179.974
  16    5    6   10      0.026
  20    5    6    8    180.000
  20    5    6   10    180.000
   6    5    7   13    179.974
   6    5    7   14      0.026
  16    5    7   13      0.026
  16    5    7   14    179.974
  20    5    7   13      0.026
  20    5    7   14    179.974
   6    5   16    4      0.026
   7    5   16    4    179.974
  20    5   16    4    179.974
   5    6    8    9    179.974
   5    6    8   21      0.026
  10    6    8    9      0.026
  10    6    8   21    179.974
   5    6   10    1      0.026
   5    6   10   12    179.974
   8    6   10    1    179.974
   8    6   10   12      0.026
   5    7   13   17    179.974
   5    7   13   23      0.026
  14    7   13   17      0.026
  14    7   13   23    179.974
   5    7   14   18    179.974
   5    7   14   24      0.026
  13    7   14   18      0.026
  13    7   14   24    179.974
   6    8    9   11      0.026
   6    8    9   15    179.974
  21    8    9   11    179.974
  21    8    9   15      0.026
   8    9   11    3    179.974
   8    9   11   12      0.026
  15    9   11    3      0.026
  15    9   11   12    179.974
   8    9   15   25    179.974
   8    9   15   26    179.974
   8    9   15   27      0.026
  11    9   15   25      0.026
  11    9   15   26      0.026
  11    9   15   27    179.974
   1   10   12   11    179.974
   1   10   12   22      0.026
   6   10   12   11      0.026
   6   10   12   22    179.974
   3   11   12   10    179.974
   3   11   12   22      0.026
   9   11   12   10      0.026
   9   11   12   22    179.974
   7   13   17   19      0.026
   7   13   17   28    179.974
  23   13   17   19    179.974
  23   13   17   28      0.026
   7   14   18   19      0.026
   7   14   18   29    179.974
  24   14   18   19    179.974
  24   14   18   29      0.026
  13   17   19    2    179.974
  13   17   19   18      0.026
  28   17   19    2      0.026
  28   17   19   18    179.974
  14   18   19    2    179.974
  14   18   19   17      0.026
  29   18   19    2      0.026
  29   18   19   17    179.974


CHIRAL ATOMS
  29   18   19   17    179.974