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2-Chlorophenylacetylene
2-Chlorophenylacetylene ID: API-42686
CAS:873-31-4
Supplier:APIchem

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SMILES:C(#C)c1c(cccc1)Cl	ChemMol.com
FORMULA: C8H5Cl
MASS: 136.5783
EXACT MASS: 136.0079778
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    1.5230     3.0461     0.0000 
   C   4    2.6379     4.0295     1.5230     0.0000 
   C   5    4.0295     5.4913     2.6379     1.5230     0.0000 
   C   6    4.5690     6.0921     3.0460     2.6379     1.5230     0.0000 
   C   7    4.0295     5.4913     2.6379     3.0460     2.6379     1.5230 
   C   8    2.6379     4.0295     1.5230     2.6379     3.0460     2.6379 
  Cl   9    3.0460     4.0295     2.6379     1.5230     2.6379     4.0295 

              C   7      C   8     Cl   9
              ---------------------------------
   C   7    0.0000 
   C   8    1.5230     0.0000 
  Cl   9    4.5690     4.0295     0.0000 



ATOMIC CHARGES
   C   1   -0.0503587220
   C   2   -0.0091547257
   C   3    0.0531107714
   C   4    0.0653021203
   C   5    0.0120107622
   C   6    0.0009045224
   C   7    0.0006794530
   C   8    0.0091144674
  Cl   9   -0.0816086489


BOND ANGLES
   2    1    3   C1   C1  Car    179.974
   4    3    8  Car  Car  Car    120.001
   1    3    4   C1  Car  Car    119.999
   1    3    8   C1  Car  Car    120.000
   3    4    5  Car  Car  Car    120.001
   3    4    9  Car  Car   Cl    119.999
   5    4    9  Car  Car   Cl    120.000
   4    5    6  Car  Car  Car    120.000
   5    6    7  Car  Car  Car    119.999
   6    7    8  Car  Car  Car    119.999
   3    8    7  Car  Car  Car    120.000


TORSION ANGLES
   8    3    4    5      0.026
   8    3    4    9    179.974
   1    3    4    5    179.974
   1    3    4    9      0.026
   3    4    5    6      0.026
   9    4    5    6    179.974
   4    5    6    7      0.026
   5    6    7    8      0.026
   6    7    8    3      0.026
   4    3    8    7      0.026
   1    3    8    7    179.974
   2    1    3    4    179.974
   2    1    3    8      0.026