Sign In Join Free

Products Information

4-Chlorophenylacetylene
4-Chlorophenylacetylene ID: API-42696
CAS:873-73-4
Supplier:APIchem

Get a quote


SMILES:Clc1ccc(cc1)C#C	ChemMol.com
FORMULA: C8H5Cl
MASS: 136.5783
EXACT MASS: 136.0079778
INTERATOMIC DISTANCES

             Cl   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   C   2    3.0000     0.0000 
   C   3    2.6457     1.0000     0.0000 
   C   4    2.6457     1.0000     1.7320     0.0000 
   C   5    1.7320     1.7320     1.0000     2.0000     0.0000 
   C   6    1.7320     1.7320     2.0000     1.0000     1.7320     0.0000 
   C   7    1.0000     2.0000     1.7320     1.7320     1.0000     1.0000 
   C   8    4.0000     1.0000     1.7320     1.7320     2.6457     2.6457 
   C   9    5.0000     2.0000     2.6457     2.6457     3.6055     3.6055 
   H  10    3.1407     1.4157     0.6200     2.2900     1.4158     2.6199 
   H  11    3.1408     1.4158     2.2901     0.6201     2.6200     1.4158 
   H  12    1.8396     2.2900     1.4158     2.6199     0.6200     2.2900 
   H  13    1.8397     2.2901     2.6200     1.4158     2.2901     0.6201 
   H  14    5.6200     2.6200     3.2380     3.2380     4.2100     4.2100 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.0000     0.0000 
   C   9    4.0000     1.0000     0.0000 
   H  10    2.2900     1.8396     2.6008     0.0000 
   H  11    2.2901     1.8397     2.6009     2.8059     0.0000 
   H  12    1.4157     3.1407     4.0601     1.6200     3.2400     0.0000 
   H  13    1.4158     3.1408     4.0601     3.2400     1.6200     2.8059 
   H  14    4.6200     1.6200     0.6200     3.1407     3.1408     4.6468 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    4.6469     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835405601
   C   2    0.0247674362
   C   3   -0.0449584710
   C   4   -0.0449584710
   C   5   -0.0422339212
   C   6   -0.0422339212
   C   7    0.0410483699
   C   8   -0.0696584357
   C   9   -0.1139064426
   H  10    0.0630155028
   H  11    0.0630155028
   H  12    0.0632430132
   H  13    0.0632430132
   H  14    0.1231573847


BOND ANGLES
   3    2    4  Car  Car  Car    119.999
   3    2    8  Car  Car   C1    120.001
   4    2    8  Car  Car   C1    120.001
   2    3    5  Car  Car  Car    120.001
   2    3   10  Car  Car   HC    119.998
   5    3   10  Car  Car   HC    120.002
   2    4    6  Car  Car  Car    120.001
   2    4   11  Car  Car   HC    120.002
   6    4   11  Car  Car   HC    119.997
   3    5    7  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    120.002
   7    5   12  Car  Car   HC    119.998
   4    6    7  Car  Car  Car    120.001
   4    6   13  Car  Car   HC    119.997
   7    6   13  Car  Car   HC    120.002
   1    7    5   Cl  Car  Car    120.001
   1    7    6   Cl  Car  Car    120.001
   5    7    6  Car  Car  Car    119.999
   2    8    9  Car   C1   C1    179.974
   8    9   14   C1   C1   HC    179.974


TORSION ANGLES
   4    2    3    5      0.026
   4    2    3   10    179.974
   8    2    3    5    179.974
   8    2    3   10      0.026
   3    2    4    6      0.026
   3    2    4   11    179.974
   8    2    4    6    179.974
   8    2    4   11      0.026
   3    2    8    9    180.000
   4    2    8    9    180.000
   2    3    5    7      0.026
   2    3    5   12    179.974
  10    3    5    7    179.974
  10    3    5   12      0.026
   2    4    6    7      0.026
   2    4    6   13    179.974
  11    4    6    7    179.974
  11    4    6   13      0.026
   3    5    7    1    179.974
   3    5    7    6      0.026
  12    5    7    1      0.026
  12    5    7    6    179.974
   4    6    7    1    179.974
   4    6    7    5      0.026
  13    6    7    1      0.026
  13    6    7    5    179.974
   2    8    9   14    180.000