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3-(4-iodophenyl)propanoic acid
3-(4-iodophenyl)propanoic acid ID: AN-49609
CAS:1643-29-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1ccc(CCC(=O)O)cc1	233238
FORMULA: C9H9IO2
MASS: 276.0710
EXACT MASS: 275.9647275
INTERATOMIC DISTANCES

              I   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   O   2    6.2450     0.0000 
   O   3    6.0000     1.7321     0.0000 
   C   4    4.0000     2.6458     2.0000     0.0000 
   C   5    3.0000     3.4641     3.0000     1.0000     0.0000 
   C   6    4.5826     1.7321     1.7320     1.0000     1.7320     0.0000 
   C   7    2.6457     4.3589     3.6055     1.7320     1.0000     2.6457 
   C   8    2.6457     3.6056     3.6055     1.7320     1.0000     2.0000 
   C   9    1.7320     5.1962     4.5826     2.6457     1.7320     3.4641 
   C  10    1.7320     4.5826     4.5826     2.6457     1.7320     3.0000 
   C  11    5.5678     1.0001     1.0000     1.7320     2.6457     1.0000 
   C  12    1.0000     5.2915     5.0000     3.0000     2.0000     3.6055 
   H  13    4.5875     2.4059     1.4332     0.6200     1.5967     1.0812 
   H  14    3.9399     3.1513     2.1944     0.6200     1.0812     1.5968 
   H  15    4.0630     2.1829     2.3451     1.0813     1.4156     0.6200 
   H  16    4.8385     1.4155     2.0295     1.5968     2.1829     0.6200 
   H  17    3.1407     4.4726     3.4849     1.8396     1.4157     2.8291 
   H  18    3.1408     3.2069     3.4849     1.8397     1.4158     1.7733 
   H  19    1.8396     5.7415     5.0104     3.1407     2.2900     4.0130 
   H  20    1.8397     4.8212     5.0104     3.1408     2.2901     3.3533 
   H  21    6.8428     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    1.7320     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7320     0.0000 
   C  11    3.4641     3.0000     4.3589     4.0000     0.0000 
   C  12    1.7320     1.7320     1.0000     1.0000     4.5826     0.0000 
   H  13    2.1829     2.3451     3.1512     3.2657     1.4155     3.5889 
   H  14    1.4155     2.0295     2.4059     2.8113     2.1829     2.9561 
   H  15    2.4059     1.4332     3.1022     2.4267     1.5967     3.1102 
   H  16    3.1512     2.1944     3.8917     3.1671     1.0812     3.8982 
   H  17    0.6200     2.2900     1.4158     2.6199     3.5191     2.2900 
   H  18    2.2901     0.6201     2.6200     1.4158     2.7431     2.2901 
   H  19    1.4158     2.6199     0.6200     2.2900     4.8707     1.4157 
   H  20    2.6200     1.4158     2.2901     0.6201     4.3433     1.4158 
   H  21    4.8708     4.2101     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     1.6889     0.0000 
   H  16    1.6888     2.2064     0.7971     0.0000 
   H  17    2.1355     1.3413     2.7169     3.3946     0.0000 
   H  18    2.3980     2.2860     1.1541     1.7992     2.8059     0.0000 
   H  19    3.5955     2.8161     3.6870     4.4690     1.6200     3.2400 
   H  20    3.7574     3.3700     2.7467     3.4185     3.2400     1.6200 
   H  21    2.8161     3.5956     2.7806     2.0285     4.9340     3.8242 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    6.2700     5.4400     0.0000 



ATOMIC CHARGES
   I   1   -0.0438153884
   O   2   -0.4806035730
   O   3   -0.2510103687
   C   4   -0.0176170984
   C   5   -0.0467811244
   C   6    0.0487381189
   C   7   -0.0575823386
   C   8   -0.0575823386
   C   9   -0.0483516716
   C  10   -0.0483516716
   C  11    0.3050068271
   C  12    0.0133970611
   H  13    0.0318340416
   H  14    0.0318340416
   H  15    0.0380625988
   H  16    0.0380625988
   H  17    0.0620595279
   H  18    0.0620595279
   H  19    0.0627949784
   H  20    0.0627949784
   H  21    0.2950512730


BOND ANGLES
  11    2   21   C2   O3   HO    119.998
   5    4    6  Car   C3   C3    120.001
   5    4   13  Car   C3   HC    160.004
   5    4   14  Car   C3   HC     79.997
   6    4   13   C3   C3   HC     79.995
   6    4   14   C3   C3   HC    160.002
  13    4   14   HC   C3   HC     80.007
   4    5    7   C3  Car  Car    120.001
   4    5    8   C3  Car  Car    120.001
   7    5    8  Car  Car  Car    119.999
   4    6   11   C3   C3   C2    120.001
   4    6   15   C3   C3   HC     80.004
   4    6   16   C3   C3   HC    160.002
  11    6   15   C2   C3   HC    159.996
  11    6   16   C2   C3   HC     79.997
  15    6   16   HC   C3   HC     79.999
   5    7    9  Car  Car  Car    120.001
   5    7   17  Car  Car   HC    119.998
   9    7   17  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    120.001
   5    8   18  Car  Car   HC    120.002
  10    8   18  Car  Car   HC    119.997
   7    9   12  Car  Car  Car    120.001
   7    9   19  Car  Car   HC    120.002
  12    9   19  Car  Car   HC    119.998
   8   10   12  Car  Car  Car    120.001
   8   10   20  Car  Car   HC    119.997
  12   10   20  Car  Car   HC    120.002
   2   11    3   O3   C2   O2    120.001
   2   11    6   O3   C2   C3    119.998
   3   11    6   O2   C2   C3    120.001
   1   12    9    I  Car  Car    120.001
   1   12   10    I  Car  Car    120.001
   9   12   10  Car  Car  Car    119.999


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    9    179.974
   4    5    7   17      0.026
   8    5    7    9      0.026
   8    5    7   17    179.974
   4    5    8   10    179.974
   4    5    8   18      0.026
   7    5    8   10      0.026
   7    5    8   18    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
   5    7    9   12      0.026
   5    7    9   19    179.974
  17    7    9   12    179.974
  17    7    9   19      0.026
   5    8   10   12      0.026
   5    8   10   20    179.974
  18    8   10   12    179.974
  18    8   10   20      0.026
   7    9   12    1    179.974
   7    9   12   10      0.026
  19    9   12    1      0.026
  19    9   12   10    179.974
   8   10   12    1    179.974
   8   10   12    9      0.026
  20   10   12    1      0.026
  20   10   12    9    179.974