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3-(2-chlorophenyl)propanoic acid
3-(2-chlorophenyl)propanoic acid ID: AN-49608
CAS:1643-28-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(CCC(=O)O)cccc1	95676
FORMULA: C9H9ClO2
MASS: 184.6196
EXACT MASS: 184.0291072
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.5826     0.0000 
   O   3    3.4641     1.7321     0.0000 
   C   4    2.0000     2.6458     2.0000     0.0000 
   C   5    1.7320     3.4641     3.0000     1.0000     0.0000 
   C   6    3.0000     1.7320     1.7321     1.0001     1.7321     0.0000 
   C   7    1.0000     4.3589     3.6055     1.7320     1.0000     2.6458 
   C   8    2.6458     3.6055     3.6056     1.7321     1.0001     2.0000 
   C   9    1.7320     5.1962     4.5826     2.6457     1.7320     3.4641 
   C  10    3.0000     4.5826     4.5826     2.6458     1.7321     3.0000 
   C  11    3.6056     1.0000     1.0001     1.7321     2.6458     1.0000 
   C  12    2.6457     5.2915     5.0000     3.0000     2.0000     3.6056 
   H  13    2.1943     2.4059     1.4332     0.6200     1.5967     1.0813 
   H  14    1.4332     3.1512     2.1943     0.6199     1.0812     1.5968 
   H  15    2.9561     2.1829     2.3451     1.0813     1.4156     0.6200 
   H  16    3.5889     1.4155     2.0296     1.5969     2.1830     0.6200 
   H  17    3.1408     3.2069     3.4849     1.8397     1.4158     1.7732 
   H  18    1.8397     5.7415     5.0104     3.1407     2.2900     4.0130 
   H  19    3.6200     4.8212     5.0104     3.1408     2.2901     3.3533 
   H  20    3.1407     5.8809     5.6200     3.6200     2.6200     4.2101 
   H  21    5.0104     0.6200     1.8397     3.1408     4.0131     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    3.4641     3.0000     4.3589     4.0000     0.0000 
   C  12    1.7320     1.7321     1.0000     1.0001     4.5826     0.0000 
   H  13    2.1829     2.3451     3.1512     3.2657     1.4156     3.5889 
   H  14    1.4155     2.0295     2.4059     2.8113     2.1829     2.9560 
   H  15    2.4059     1.4332     3.1022     2.4267     1.5967     3.1102 
   H  16    3.1513     2.1944     3.8918     3.1671     1.0812     3.8982 
   H  17    2.2901     0.6200     2.6200     1.4158     2.7431     2.2901 
   H  18    1.4158     2.6200     0.6200     2.2901     4.8708     1.4157 
   H  19    2.6200     1.4158     2.2901     0.6200     4.3433     1.4158 
   H  20    2.2901     2.2901     1.4158     1.4158     5.1927     0.6200 
   H  21    4.8708     4.2100     5.7415     5.1927     1.4158     5.8809 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    1.4515     1.6888     0.0000 
   H  16    1.6889     2.2064     0.7971     0.0000 
   H  17    2.3980     2.2859     1.1541     1.7992     0.0000 
   H  18    3.5955     2.8161     3.6870     4.4691     3.2400     0.0000 
   H  19    3.7574     3.3700     2.7467     3.4185     1.6200     2.8059 
   H  20    4.2079     3.5650     3.6980     4.4782     2.8059     1.6199 
   H  21    2.8161     3.5956     2.7806     2.0284     3.8242     6.2700 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    5.4400     6.4759     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0832600905
   O   2   -0.4806035713
   O   3   -0.2510103660
   C   4   -0.0162388172
   C   5   -0.0285381960
   C   6    0.0487824589
   C   7    0.0441519117
   C   8   -0.0571784414
   C   9   -0.0431232451
   C  10   -0.0614152891
   C  11    0.3050074159
   C  12   -0.0603641357
   H  13    0.0318780545
   H  14    0.0318780545
   H  15    0.0380631640
   H  16    0.0380631640
   H  17    0.0620723537
   H  18    0.0632152502
   H  19    0.0617674965
   H  20    0.0618015556
   H  21    0.2950512730


BOND ANGLES
  11    2   21   C2   O3   HO    120.001
   5    4    6  Car   C3   C3    119.998
   5    4   13  Car   C3   HC    160.004
   5    4   14  Car   C3   HC     79.995
   6    4   13   C3   C3   HC     79.998
   6    4   14   C3   C3   HC    160.007
  13    4   14   HC   C3   HC     80.009
   4    5    7   C3  Car  Car    120.001
   4    5    8   C3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   4    6   11   C3   C3   C2    119.998
   4    6   15   C3   C3   HC     79.998
   4    6   16   C3   C3   HC    160.005
  11    6   15   C2   C3   HC    160.004
  11    6   16   C2   C3   HC     79.997
  15    6   16   HC   C3   HC     80.007
   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   17  Car  Car   HC    120.000
  10    8   17  Car  Car   HC    120.002
   7    9   12  Car  Car  Car    120.001
   7    9   18  Car  Car   HC    120.002
  12    9   18  Car  Car   HC    119.998
   8   10   12  Car  Car  Car    119.998
   8   10   19  Car  Car   HC    120.002
  12   10   19  Car  Car   HC    120.000
   2   11    3   O3   C2   O2    120.001
   2   11    6   O3   C2   C3    120.001
   3   11    6   O2   C2   C3    119.998
   9   12   10  Car  Car  Car    120.001
   9   12   20  Car  Car   HC    120.001
  10   12   20  Car  Car   HC    119.998


TORSION ANGLES
  21    2   11    3      0.026
  21    2   11    6    179.974
   6    4    5    7    179.974
   6    4    5    8      0.026
  13    4    5    7      0.026
  13    4    5    8    179.974
  14    4    5    7      0.026
  14    4    5    8    179.974
   5    4    6   11    179.974
   5    4    6   15      0.026
   5    4    6   16      0.026
  13    4    6   11      0.026
  13    4    6   15    179.974
  13    4    6   16    179.974
  14    4    6   11      0.026
  14    4    6   15    179.974
  14    4    6   16    179.974
   4    5    7    1      0.026
   4    5    7    9    179.974
   8    5    7    1    179.974
   8    5    7    9      0.026
   4    5    8   10    179.974
   4    5    8   17      0.026
   7    5    8   10      0.026
   7    5    8   17    179.974
   4    6   11    2    179.974
   4    6   11    3      0.026
  15    6   11    2      0.026
  15    6   11    3    179.974
  16    6   11    2      0.026
  16    6   11    3    179.974
   1    7    9   12    179.974
   1    7    9   18      0.026
   5    7    9   12      0.026
   5    7    9   18    179.974
   5    8   10   12      0.026
   5    8   10   19    179.974
  17    8   10   12    179.974
  17    8   10   19      0.026
   7    9   12   10      0.026
   7    9   12   20    179.974
  18    9   12   10    179.974
  18    9   12   20      0.026
   8   10   12    9      0.026
   8   10   12   20    179.974
  19   10   12    9    179.974
  19   10   12   20      0.026