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(2,4-Dichloro-phenyl)-acetic acid
(2,4-Dichloro-phenyl)-acetic acid ID: API-9440
CAS:19719-28-9
Supplier:APIchem

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SMILES:Clc1c(CC(=O)O)ccc(Cl)c1	ChemMol.com
FORMULA: C8H6Cl2O2
MASS: 205.0380
EXACT MASS: 203.9744848
INTERATOMIC DISTANCES

             Cl   1     Cl   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
  Cl   2    3.4641     0.0000 
   O   3    3.6056     5.5678     0.0000 
   O   4    3.6055     4.3589     1.7320     0.0000 
   C   5    1.7320     3.0000     2.6458     2.0000     0.0000 
   C   6    2.0000     4.0000     1.7321     1.7321     1.0000     0.0000 
   C   7    1.0000     2.6457     3.4641     3.0000     1.0000     1.7320 
   C   8    2.6458     2.6458     3.0000     1.7320     1.0001     1.7321 
   C   9    1.7320     1.7320     4.3589     3.6056     1.7320     2.6457 
   C  10    3.0000     1.7321     4.0000     2.6457     1.7321     2.6458 
   C  11    2.6457     1.0000     4.5826     3.4641     2.0000     3.0000 
   C  12    3.0000     4.5826     1.0000     1.0000     1.7321     1.0001 
   H  13    2.1943     4.5875     1.4156     2.0295     1.5967     0.6200 
   H  14    1.4332     3.9399     2.1829     2.3451     1.0812     0.6199 
   H  15    3.1408     3.1408     2.7431     1.2347     1.4158     1.8397 
   H  16    1.8397     1.8396     4.8708     4.2100     2.2900     3.1407 
   H  17    3.6200     1.8397     4.3433     2.8292     2.2901     3.1408 
   H  18    4.2100     5.9770     0.6200     1.8397     3.1408     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7320     1.7321     1.0000     1.0001     0.0000 
   C  12    2.6458     2.0000     3.4641     3.0000     3.6056     0.0000 
   H  13    2.1829     2.3451     3.1512     3.2657     3.5889     1.0813 
   H  14    1.4155     2.0295     2.4059     2.8113     2.9560     1.5968 
   H  15    2.2901     0.6200     2.6200     1.4158     2.2901     1.7732 
   H  16    1.4158     2.6200     0.6200     2.2901     1.4157     4.0130 
   H  17    2.6200     1.4158     2.2901     0.6200     1.4158     3.3533 
   H  18    4.0130     3.3533     4.8708     4.3433     5.0104     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    2.3980     2.2859     0.0000 
   H  16    3.5955     2.8161     3.2400     0.0000 
   H  17    3.7574     3.3700     1.6200     2.8059     0.0000 
   H  18    2.0285     2.7806     3.0000     5.4053     4.6200     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0832017406
  Cl   2   -0.0834957930
   O   3   -0.4803842260
   O   4   -0.2506507780
   C   5   -0.0183609270
   C   6    0.0712354407
   C   7    0.0460397769
   C   8   -0.0552902186
   C   9   -0.0247566562
   C  10   -0.0430313718
   C  11    0.0423717376
   C  12    0.3091111840
   H  13    0.0426690573
   H  14    0.0426690573
   H  15    0.0621278383
   H  16    0.0646702236
   H  17    0.0632161865
   H  18    0.2950612088


BOND ANGLES
  12    3   18   C2   O3   HO    120.002
   6    5    7   C3  Car  Car    120.001
   6    5    8   C3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   5    6   12  Car   C3   C2    119.998
   5    6   13  Car   C3   HC    160.004
   5    6   14  Car   C3   HC     79.995
  12    6   13   C2   C3   HC     79.998
  12    6   14   C2   C3   HC    160.007
  13    6   14   HC   C3   HC     80.009
   1    7    5   Cl  Car  Car    119.999
   1    7    9   Cl  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   5    8   10  Car  Car  Car    119.998
   5    8   15  Car  Car   HC    120.000
  10    8   15  Car  Car   HC    120.002
   7    9   11  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    120.002
  11    9   16  Car  Car   HC    119.998
   8   10   11  Car  Car  Car    119.998
   8   10   17  Car  Car   HC    120.002
  11   10   17  Car  Car   HC    120.000
   2   11    9   Cl  Car  Car    120.001
   2   11   10   Cl  Car  Car    119.998
   9   11   10  Car  Car  Car    120.001
   3   12    4   O3   C2   O2    120.001
   3   12    6   O3   C2   C3    119.998
   4   12    6   O2   C2   C3    120.001


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