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2-Chlorobenzonitrile
2-Chlorobenzonitrile ID: API-42687
CAS:873-32-5
Supplier:APIchem

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SMILES:Clc1c(cccc1)C#N	ChemMol.com
FORMULA: C7H4ClN
MASS: 137.5664
EXACT MASS: 137.0032268
INTERATOMIC DISTANCES

             Cl   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   N   2    2.6457     0.0000 
   C   3    1.7320     2.0000     0.0000 
   C   4    1.0000     2.6457     1.0000     0.0000 
   C   5    2.6458     2.6458     1.0001     1.7321     0.0000 
   C   6    1.7320     3.6055     1.7320     1.0000     2.0000     0.0000 
   C   7    3.0000     3.6056     1.7321     2.0000     1.0000     1.7321 
   C   8    2.6457     4.0000     2.0000     1.7320     1.7321     1.0000 
   C   9    2.0000     1.0000     1.0000     1.7320     1.7321     2.6457 
   H  10    3.1408     2.6009     1.4158     2.2901     0.6200     2.6200 
   H  11    1.8397     4.0601     2.2900     1.4158     2.6200     0.6200 
   H  12    3.6200     4.0601     2.2901     2.6200     1.4158     2.2901 
   H  13    3.1407     4.6200     2.6200     2.2901     2.2901     1.4158 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    2.6458     3.0000     0.0000 
   H  10    1.4158     2.2901     1.8397     0.0000 
   H  11    2.2901     1.4157     3.1407     3.2400     0.0000 
   H  12    0.6200     1.4158     3.1408     1.6200     2.8059     0.0000 
   H  13    1.4158     0.6200     3.6200     2.8059     1.6199     1.6200 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
  Cl   1   -0.0822147822
   N   2   -0.1908233926
   C   3    0.0700321831
   C   4    0.0582981255
   C   5   -0.0429310678
   C   6   -0.0421357969
   C   7   -0.0604558986
   C   8   -0.0603062548
   C   9    0.1006155278
   H  10    0.0630780359
   H  11    0.0632449462
   H  12    0.0617961271
   H  13    0.0618022474


BOND ANGLES
   4    3    5  Car  Car  Car    120.001
   4    3    9  Car  Car   C1    120.001
   5    3    9  Car  Car   C1    119.998
   1    4    3   Cl  Car  Car    119.999
   1    4    6   Cl  Car  Car    120.001
   3    4    6  Car  Car  Car    120.001
   3    5    7  Car  Car  Car    119.998
   3    5   10  Car  Car   HC    120.000
   7    5   10  Car  Car   HC    120.002
   4    6    8  Car  Car  Car    120.001
   4    6   11  Car  Car   HC    120.002
   8    6   11  Car  Car   HC    119.998
   5    7    8  Car  Car  Car    119.998
   5    7   12  Car  Car   HC    120.002
   8    7   12  Car  Car   HC    120.000
   6    8    7  Car  Car  Car    120.001
   6    8   13  Car  Car   HC    120.001
   7    8   13  Car  Car   HC    119.998
   2    9    3   N1   C1  Car    179.974


TORSION ANGLES
   5    3    4    1    179.974
   5    3    4    6      0.026
   9    3    4    1      0.026
   9    3    4    6    179.974
   4    3    5    7      0.026
   4    3    5   10    179.974
   9    3    5    7    179.974
   9    3    5   10      0.026
   4    3    9    2    180.000
   5    3    9    2    180.000
   1    4    6    8    179.974
   1    4    6   11      0.026
   3    4    6    8      0.026
   3    4    6   11    179.974
   3    5    7    8      0.026
   3    5    7   12    179.974
  10    5    7    8    179.974
  10    5    7   12      0.026
   4    6    8    7      0.026
   4    6    8   13    179.974
  11    6    8    7    179.974
  11    6    8   13      0.026
   5    7    8    6      0.026
   5    7    8   13    179.974
  12    7    8    6    179.974
  12    7    8   13      0.026