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4,4'-(1-chloromethyl) bis-Benzonitrile
4,4'-(1-chloromethyl) bis-Benzonitrile ID: B184422
CAS:112809-57-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:N#Cc1ccc(C(c2ccc(C#N)cc2)Cl)cc1	
FORMULA: C15H9ClN2
MASS: 252.6984
EXACT MASS: 252.0454260
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    5.8945     0.0000 
   C   3    5.8023     0.7458     0.0000 
   C   4    0.7411     5.2008     5.1500     0.0000 
   C   5    3.4078     3.4004     2.9675     2.9779     0.0000 
   C   6    2.6820     3.7087     3.3996     2.2347     0.7432     0.0000 
   C   7    3.9273     2.6789     2.2301     3.4038     0.7375     1.2792 
   C   8    2.5750     3.3982     3.2357     1.9685     1.2951     0.7500 
   C   9    2.2291     4.4513     4.1316     1.9673     1.2875     0.7426 
   C  10    3.8542     2.2321     1.9711     3.2353     1.2822     1.4766 
   C  11    4.6315     2.5769     1.9693     4.1319     1.2750     1.9539 
   C  12    5.1418     1.2956     0.7504     4.5174     2.2171     2.6671 
   C  13    1.2875     4.6356     4.5178     0.7447     2.2333     1.4900 
  Cl  14    3.7155     3.9279     3.4009     3.4081     0.7417     1.2859 
   C  15    4.5136     1.4915     1.2917     3.8584     1.9551     2.2171 
   C  16    1.9645     3.9300     3.8626     1.2875     1.9736     1.2935 
   C  17    5.1944     1.9741     1.2942     4.6375     1.9539     2.5626 
   C  18    1.4859     4.8646     4.6346     1.2864     1.9669     1.2875 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4850     0.0000 
   C   9    1.9588     1.2900     0.0000 
   C  10    0.7417     1.2793     2.2192     0.0000 
   C  11    0.7396     2.2246     2.5625     1.2859     0.0000 
   C  12    1.4797     2.5668     3.3929     1.2876     1.2813     0.0000 
   C  13    2.6752     1.2875     1.2879     2.5667     3.3974     3.8543 
  Cl  14    1.2843     1.9726     1.4864     1.9621     1.4766     2.6671 
   C  15    1.2792     1.9566     2.9598     0.7406     1.4792     0.7432 
   C  16    2.2296     0.7447     1.4875     1.9628     2.9692     3.2368 
   C  17    1.2834     2.6747     3.2273     1.4885     0.7406     0.7417 
   C  18    2.5667     1.4859     0.7432     2.6683     3.2275     3.9203 

              C  13     Cl  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
  Cl  14    2.6815     0.0000 
   C  15    3.2315     2.5635     0.0000 
   C  16    0.7411     2.5794     2.5709     0.0000 
   C  17    3.9256     2.2171     1.2859     3.4040     0.0000 
   C  18    0.7417     2.2296     3.3929     1.2843     3.8501     0.0000 




ATOMIC CHARGES
   N   1   -0.1908306601
   N   2   -0.1908306601
   C   3    0.1004129532
   C   4    0.1004129532
   C   5    0.1242426786
   C   6   -0.0033167068
   C   7   -0.0033167068
   C   8   -0.0020755086
   C   9   -0.0020755086
   C  10   -0.0020755086
   C  11   -0.0020755086
   C  12    0.0684291803
   C  13    0.0684291803
  Cl  14   -0.1053359329
   C  15    0.0100014389
   C  16    0.0100014389
   C  17    0.0100014389
   C  18    0.0100014389


BOND ANGLES
   2    3   12   N1   C1  Car    119.982
   1    4   13   N1   C1  Car    120.116
   6    5    7  Car   C3  Car    119.514
   6    5   14  Car   C3   Cl    119.977
   7    5   14  Car   C3   Cl    120.509
   5    6    9   C3  Car  Car    120.110
   5    6    8   C3  Car  Car    120.301
   8    6    9  Car  Car  Car    119.589
   5    7   10   C3  Car  Car    120.184
   5    7   11   C3  Car  Car    119.350
  10    7   11  Car  Car  Car    120.466
   6    8   16  Car  Car  Car    119.863
   6    9   18  Car  Car  Car    120.110
   7   10   15  Car  Car  Car    119.306
   7   11   17  Car  Car  Car    120.228
   3   12   17   C1  Car  Car    120.306
   3   12   15   C1  Car  Car    119.717
  15   12   17  Car  Car  Car    119.977
   4   13   16   C1  Car  Car    120.116
   4   13   18   C1  Car  Car    119.863
  16   13   18  Car  Car  Car    120.021
  10   15   12  Car  Car  Car    120.392
   8   16   13  Car  Car  Car    120.116
  11   17   12  Car  Car  Car    119.631
   9   18   13  Car  Car  Car    120.301


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