Sign In Join Free

Products Information

1-[chloro(phenyl)methyl]-4-methyl-benzene
1-[chloro(phenyl)methyl]-4-methyl-benzene ID: AN-47601
CAS:779-14-6
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:ClC(c1ccc(cc1)C)c1ccccc1	4640572
FORMULA: C14H13Cl
MASS: 216.7060
EXACT MASS: 216.0705781
INTERATOMIC DISTANCES

             Cl   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   C   2    1.0000     0.0000 
   C   3    1.7320     1.0000     0.0000 
   C   4    1.7320     1.0000     1.7320     0.0000 
   C   5    2.0000     1.7320     1.0000     2.6457     0.0000 
   C   6    2.6457     1.7320     1.0000     2.0000     1.7320     0.0000 
   C   7    3.6055     3.0000     2.0000     3.6055     1.7320     1.7320 
   C   8    3.0000     2.6457     1.7320     3.4641     1.0000     2.0000 
   C   9    3.4641     2.6457     1.7320     3.0000     2.0000     1.0000 
   C  10    2.6458     1.7321     2.0000     1.0001     3.0000     1.7321 
   C  11    2.0000     1.7320     2.6457     1.0000     3.4641     3.0000 
   C  12    3.4641     2.6458     3.0000     1.7321     4.0000     2.6458 
   C  13    3.0000     2.6458     3.4641     1.7321     4.3589     3.6056 
   C  14    4.5826     4.0000     3.0000     4.5826     2.6457     2.6457 
   C  15    3.6055     3.0000     3.6056     2.0000     4.5826     3.4641 
   H  16    0.9341     0.8500     1.8500     0.9341     2.5045     2.5045 
   H  17    1.7732     1.8396     1.4157     2.8291     0.6200     2.2900 
   H  18    2.8292     1.8397     1.4158     1.7733     2.2901     0.6201 
   H  19    3.3533     3.1407     2.2900     4.0130     1.4158     2.6199 
   H  20    4.0130     3.1408     2.2901     3.3533     2.6200     1.4158 
   H  21    2.8292     1.8397     1.7733     1.4158     2.7431     1.2347 
   H  22    1.7732     1.8397     2.8292     1.4158     3.5191     3.3533 
   H  23    4.0130     3.1408     3.3533     2.2901     4.3433     2.8292 
   H  24    3.3533     3.1408     4.0131     2.2901     4.8708     4.2101 
   H  25    4.5067     4.0478     3.0634     4.7390     2.5121     2.9083 
   H  26    5.1927     4.6200     3.6200     5.1927     3.2380     3.2380 
   H  27    4.7390     4.0478     3.0634     4.5067     2.9083     2.5121 
   H  28    4.2100     3.6200     4.2100     2.6200     5.1927     4.0130 

              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    3.4641     3.6056     2.6458     0.0000 
   C  11    4.5826     4.3589     4.0000     1.7321     0.0000 
   C  12    4.3589     4.5826     3.4641     1.0000     2.0000     0.0000 
   C  13    5.2915     5.1962     4.5826     2.0000     1.0001     1.7320 
   C  14    1.0000     1.7320     1.7320     4.3589     5.5678     5.1962 
   C  15    5.1962     5.2915     4.3589     1.7320     1.7321     1.0000 
   H  16    3.8500     3.4601     3.4601     1.9294     1.0828     2.6216 
   H  17    2.2900     1.4158     2.6199     3.3533     3.5191     4.3433 
   H  18    2.2901     2.6200     1.4158     1.2347     2.7431     2.0699 
   H  19    1.4157     0.6200     2.2900     4.2100     4.8707     5.1927 
   H  20    1.4158     2.2901     0.6201     2.8292     4.3433     3.5191 
   H  21    2.9436     3.2069     2.0699     0.6200     2.2901     1.4158 
   H  22    4.8212     4.4726     4.3433     2.2901     0.6200     2.6200 
   H  23    4.4726     4.8212     3.5192     1.4157     2.6200     0.6200 
   H  24    5.8809     5.7415     5.1927     2.6200     1.4158     2.2901 
   H  25    1.1766     1.5200     2.1114     4.6403     5.6972     5.5323 
   H  26    1.6200     2.2901     2.2901     4.9340     6.1810     5.7415 
   H  27    1.1766     2.1114     1.5200     4.1517     5.5055     4.9156 
   H  28    5.7415     5.8808     4.8708     2.2900     2.2901     1.4158 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.2450     0.0000 
   C  15    1.0000     6.0828     0.0000 
   H  16    2.0791     4.8500     2.6782     0.0000 
   H  17    4.4726     3.1407     4.8212     2.4758     0.0000 
   H  18    3.2069     3.1408     2.9435     2.4759     2.8059     0.0000 
   H  19    5.7415     1.8396     5.8808     3.9197     1.6200     3.2400 
   H  20    4.8212     1.8397     4.4726     3.9197     3.2400     1.6200 
   H  21    2.6200     3.7980     2.2901     2.2718     3.1864     0.6582 
   H  22    1.4158     5.8193     2.2901     1.0148     3.4641     3.1864 
   H  23    2.2900     5.2330     1.4158     3.2037     4.7431     2.2145 
   H  24    0.6200     6.8428     1.4158     2.4765     4.9340     3.8242 
   H  25    6.4446     0.6200     6.3723     4.8895     2.9170     3.4625 
   H  26    6.8428     0.6200     6.6486     5.4700     3.7058     3.7058 
   H  27    6.1022     0.6200     5.8449     4.8895     3.4624     2.9171 
   H  28    1.4157     6.6018     0.6200     3.2787     5.4399     3.4641 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.8242     2.2146     0.0000 
   H  22    4.9340     4.7432     2.8059     0.0000 
   H  23    5.4399     3.4641     1.6199     3.2400     0.0000 
   H  24    6.2700     5.4400     3.2400     1.6200     2.8059     0.0000 
   H  25    1.4244     2.3470     4.1179     5.8870     5.6264     7.0254 
   H  26    2.2900     2.2901     4.3589     6.4384     5.7415     7.4443 
   H  27    2.3470     1.4245     3.5583     5.8173     4.8869     6.7128 
   H  28    6.4759     4.9340     2.8059     2.8059     1.6200     1.6199 

              H  25      H  26      H  27      H  28
              --------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    6.9178     7.1535     6.3310     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1116458196
   C   2    0.0838296701
   C   3   -0.0254008625
   C   4   -0.0254170979
   C   5   -0.0566087496
   C   6   -0.0566087496
   C   7   -0.0504277560
   C   8   -0.0585261656
   C   9   -0.0585261656
   C  10   -0.0568568426
   C  11   -0.0568568426
   C  12   -0.0614470000
   C  13   -0.0614470000
   C  14   -0.0397085352
   C  15   -0.0617403539
   H  16    0.0564271015
   H  17    0.0620917839
   H  18    0.0620917839
   H  19    0.0620289870
   H  20    0.0620289870
   H  21    0.0620835877
   H  22    0.0620835877
   H  23    0.0617671150
   H  24    0.0617671150
   H  25    0.0277532871
   H  26    0.0277532871
   H  27    0.0277532871
   H  28    0.0617583607


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


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


CHIRAL ATOMS
  24   13   15   28      0.026