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4-(chloromethyl)benzoic acid
4-(chloromethyl)benzoic acid ID: AN-10506
CAS:1642-81-5
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCc1ccc(cc1)C(=O)O	74234
FORMULA: C8H7ClO2
MASS: 170.5930
EXACT MASS: 170.0134571
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    5.2915     0.0000 
   O   3    5.0000     1.7320     0.0000 
   C   4    1.7320     3.6055     3.6055     0.0000 
   C   5    3.6055     1.7320     1.7320     2.0000     0.0000 
   C   6    2.6457     3.0000     3.4641     1.0000     1.7320     0.0000 
   C   7    2.0000     3.4641     3.0000     1.0000     1.7320     1.7320 
   C   8    3.4641     2.0000     2.6457     1.7320     1.0000     1.0000 
   C   9    3.0000     2.6457     2.0000     1.7320     1.0000     2.0000 
   C  10    1.0000     4.5826     4.5826     1.0000     3.0000     1.7320 
   C  11    4.5826     1.0000     1.0000     3.0000     1.0000     2.6457 
   H  12    2.8292     3.3533     4.0130     1.4158     2.2901     0.6201 
   H  13    1.7732     4.0130     3.3533     1.4157     2.2900     2.2900 
   H  14    4.0130     1.7733     2.8292     2.2901     1.4158     1.4158 
   H  15    3.3533     2.8291     1.7732     2.2900     1.4157     2.6199 
   H  16    1.0813     5.1245     5.1957     1.5967     3.5889     2.1828 
   H  17    1.5968     4.3997     4.6339     1.0812     2.9561     1.4155 
   H  18    5.8808     0.6200     1.8396     4.2100     2.2901     3.6200 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     2.6457     2.6457     0.0000 
   C  11    2.6457     1.7320     1.7320     4.0000     0.0000 
   H  12    2.2901     1.4158     2.6200     1.8397     3.1408     0.0000 
   H  13    0.6200     2.6199     1.4158     1.8396     3.1407     2.8059 
   H  14    2.6200     0.6201     2.2901     3.1408     1.8397     1.6200 
   H  15    1.4158     2.2900     0.6200     3.1407     1.8396     3.2400 
   H  16    2.3451     3.1512     3.2657     0.6200     4.5875     2.1355 
   H  17    2.0295     2.4059     2.8113     0.6200     3.9399     1.3414 
   H  18    4.0130     2.6200     3.1407     5.1927     1.4158     3.9665 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    2.3980     3.5955     3.7574     0.0000 
   H  17    2.2859     2.8161     3.3700     0.7971     0.0000 
   H  18    4.5379     2.3716     3.2379     5.7400     5.0188     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1203968929
   O   2   -0.4771244665
   O   3   -0.2451308255
   C   4   -0.0327407464
   C   5    0.0588505969
   C   6   -0.0566670079
   C   7   -0.0566670079
   C   8   -0.0474806628
   C   9   -0.0474806628
   C  10    0.0476130611
   C  11    0.3368019470
   H  12    0.0620852423
   H  13    0.0620852423
   H  14    0.0625726105
   H  15    0.0625726105
   H  16    0.0478494055
   H  17    0.0478494055
   H  18    0.2954081512


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


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