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2-[3-(chloromethyl)phenyl]acetic acid
2-[3-(chloromethyl)phenyl]acetic acid ID: AN-27112
CAS:857165-45-8
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCc1cc(CC(=O)O)ccc1	10313418
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    6.0828     0.0000 
   O   3    5.2915     1.7320     0.0000 
   C   4    3.4641     2.6458     2.0000     0.0000 
   C   5    1.7320     4.3589     3.6056     1.7320     0.0000 
   C   6    2.6457     3.4641     3.0000     1.0000     1.0000     0.0000 
   C   7    4.3589     1.7321     1.7321     1.0000     2.6457     1.7320 
   C   8    3.6056     3.0000     1.7320     1.0001     2.0000     1.7321 
   C   9    2.0000     4.5826     3.4641     2.0000     1.0000     1.7320 
   C  10    3.0000     4.0000     2.6457     1.7321     1.7321     2.0000 
   C  11    1.0000     5.1962     4.5826     2.6457     1.0000     1.7320 
   C  12    5.1962     1.0000     1.0000     1.7321     3.4641     2.6458 
   H  13    2.8292     3.5192     3.3533     1.4157     1.4158     0.6200 
   H  14    4.8281     1.4156     2.0295     1.5967     3.1512     2.1829 
   H  15    4.0506     2.1829     2.3451     1.0812     2.4059     1.4155 
   H  16    4.2100     2.7431     1.2347     1.4158     2.6200     2.2901 
   H  17    1.7732     5.1927     4.0131     2.6200     1.4158     2.2901 
   H  18    3.3533     4.3433     2.8292     2.2901     2.2901     2.6200 
   H  19    1.5967     4.8211     4.3997     2.4059     1.0812     1.4155 
   H  20    1.0812     5.6149     5.1245     3.1512     1.5968     2.1829 
   H  21    6.6018     0.6200     1.8397     3.1408     4.8708     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    3.0000     1.7321     0.0000 
   C  10    2.6458     1.0000     1.0001     0.0000 
   C  11    3.4641     3.0000     1.7320     2.6458     0.0000 
   C  12    1.0001     2.0000     3.6056     3.0000     4.3589     0.0000 
   H  13    1.8396     2.2901     2.2900     2.6200     1.8397     2.8292 
   H  14    0.6200     2.3451     3.5889     3.2657     3.8917     1.0813 
   H  15    0.6199     2.0295     2.9560     2.8113     3.1021     1.5968 
   H  16    1.8397     0.6200     2.2901     1.4158     3.6200     1.7732 
   H  17    3.6200     2.2901     0.6200     1.4158     1.8396     4.2101 
   H  18    3.1408     1.4158     1.4158     0.6200     3.1408     3.3533 
   H  19    3.1021     2.9561     2.0294     2.8113     0.6200     4.0507 
   H  20    3.8917     3.5889     2.3451     3.2657     0.6200     4.8282 
   H  21    2.2901     3.3533     5.0104     4.3433     5.7415     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.1355     0.0000 
   H  15    1.3414     0.7971     0.0000 
   H  16    2.8059     2.3980     2.2859     0.0000 
   H  17    2.8059     4.2079     3.5650     2.8059     0.0000 
   H  18    3.2400     3.7574     3.3700     1.6200     1.6200     0.0000 
   H  19    1.3414     3.4641     2.6670     3.5650     2.2859     3.3699 
   H  20    2.1356     4.2612     3.4641     4.2080     2.3980     3.7574 
   H  21    4.1077     2.0285     2.7806     3.0000     5.6083     4.6200 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    5.3920     6.1817     0.0000 



ATOMIC CHARGES
  Cl   1   -0.1203967809
   O   2   -0.4803846328
   O   3   -0.2506514299
   C   4   -0.0364767806
   C   5   -0.0325126279
   C   6   -0.0537361151
   C   7    0.0698901159
   C   8   -0.0580347592
   C   9   -0.0574246575
   C  10   -0.0611965565
   C  11    0.0476211504
   C  12    0.3090651729
   H  13    0.0623480133
   H  14    0.0426240189
   H  15    0.0426240189
   H  16    0.0620412932
   H  17    0.0620650191
   H  18    0.0617753069
   H  19    0.0478495122
   H  20    0.0478495122
   H  21    0.2950612065


BOND ANGLES
  12    2   21   C2   O3   HO    120.002
   6    4    7  Car  Car   C3    120.001
   6    4    8  Car  Car  Car    120.001
   7    4    8   C3  Car  Car    119.998
   6    5    9  Car  Car  Car    120.001
   6    5   11  Car  Car   C3    120.001
   9    5   11  Car  Car   C3    119.999
   4    6    5  Car  Car  Car    120.001
   4    6   13  Car  Car   HC    119.998
   5    6   13  Car  Car   HC    120.002
   4    7   12  Car   C3   C2    119.998
   4    7   14  Car   C3   HC    160.004
   4    7   15  Car   C3   HC     79.995
  12    7   14   C2   C3   HC     79.998
  12    7   15   C2   C3   HC    160.007
  14    7   15   HC   C3   HC     80.009
   4    8   10  Car  Car  Car    119.998
   4    8   16  Car  Car   HC    120.000
  10    8   16  Car  Car   HC    120.002
   5    9   10  Car  Car  Car    120.001
   5    9   17  Car  Car   HC    120.001
  10    9   17  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    119.998
   8   10   18  Car  Car   HC    120.002
   9   10   18  Car  Car   HC    120.000
   1   11    5   Cl   C3  Car    120.001
   1   11   19   Cl   C3   HC    160.004
   1   11   20   Cl   C3   HC     79.997
   5   11   19  Car   C3   HC     79.995
   5   11   20  Car   C3   HC    160.002
  19   11   20   HC   C3   HC     80.007
   2   12    3   O3   C2   O2    120.001
   2   12    7   O3   C2   C3    119.998
   3   12    7   O2   C2   C3    120.001


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