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2-(chloromethyl)benzoic acid
2-(chloromethyl)benzoic acid ID: AN-35663
CAS:85888-81-9
Supplier:AN PharmaTech Co Ltd

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SMILES:ClCc1c(cccc1)C(=O)O	296106
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    4.0000     0.0000 
   O   3    2.6457     1.7321     0.0000 
   C   4    1.7320     2.6458     2.0000     0.0000 
   C   5    2.6458     1.7320     1.7321     1.0001     0.0000 
   C   6    2.0000     3.4641     3.0000     1.0000     1.7321     0.0000 
   C   7    3.4641     2.0000     2.6458     1.7321     1.0000     2.0000 
   C   8    1.0000     3.0000     1.7320     1.0000     1.7321     1.7320 
   C   9    3.0000     3.6055     3.6056     1.7321     2.0000     1.0001 
   C  10    3.6055     3.0000     3.4641     2.0000     1.7320     1.7321 
   C  11    3.0000     1.0000     1.0001     1.7321     1.0000     2.6458 
   H  12    1.7732     4.0130     3.3533     1.4158     2.2901     0.6200 
   H  13    4.0130     1.7732     2.8292     2.2901     1.4157     2.6200 
   H  14    1.5968     2.4267     1.1266     1.0812     1.4155     2.0295 
   H  15    1.0812     3.1671     1.6278     1.5967     2.1829     2.3450 
   H  16    3.3533     4.2100     4.2101     2.2901     2.6200     1.4158 
   H  17    4.2100     3.3533     4.0130     2.6200     2.2900     2.2901 
   H  18    4.3433     0.6200     1.8397     3.1408     2.2901     4.0131 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7320     2.6458     0.0000 
   C  10    1.0000     3.0000     1.0000     0.0000 
   C  11    1.7320     2.0000     3.0000     2.6457     0.0000 
   H  12    2.6200     1.8397     1.4158     2.2901     3.1408     0.0000 
   H  13    0.6200     3.1408     2.2900     1.4158     1.8396     3.2400 
   H  14    2.4059     0.6200     2.8113     2.9560     1.4332     2.2860 
   H  15    3.1512     0.6199     3.2657     3.5888     2.1944     2.3980 
   H  16    2.2901     3.1408     0.6200     1.4158     3.6200     1.6200 
   H  17    1.4158     3.6200     1.4157     0.6200     3.1407     2.8059 
   H  18    2.6200     3.3533     4.2100     3.6200     1.4158     4.5380 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8160     0.0000 
   H  15    3.5955     0.7971     0.0000 
   H  16    2.8059     3.3700     3.7574     0.0000 
   H  17    1.6200     3.5649     4.2079     1.6199     0.0000 
   H  18    2.3716     2.7467     3.4185     4.8185     3.9665     0.0000 




ATOMIC CHARGES
  Cl   1   -0.1203744495
   O   2   -0.4771180687
   O   3   -0.2451205033
   C   4   -0.0188385187
   C   5    0.0631236087
   C   6   -0.0566611616
   C   7   -0.0474711564
   C   8    0.0483929663
   C   9   -0.0614248520
   C  10   -0.0609660358
   C  11    0.3371038093
   H  12    0.0620854098
   H  13    0.0625728925
   H  14    0.0478708453
   H  15    0.0478708453
   H  16    0.0617673404
   H  17    0.0617787663
   H  18    0.2954082622


BOND ANGLES
  11    2   18   C2   O3   HO    120.001
   5    4    6  Car  Car  Car    119.998
   5    4    8  Car  Car   C3    120.001
   6    4    8  Car  Car   C3    120.001
   4    5    7  Car  Car  Car    120.001
   4    5   11  Car  Car   C2    119.998
   7    5   11  Car  Car   C2    120.001
   4    6    9  Car  Car  Car    119.998
   4    6   12  Car  Car   HC    120.002
   9    6   12  Car  Car   HC    120.000
   5    7   10  Car  Car  Car    120.001
   5    7   13  Car  Car   HC    119.998
  10    7   13  Car  Car   HC    120.002
   1    8    4   Cl   C3  Car    119.999
   1    8   14   Cl   C3   HC    160.009
   1    8   15   Cl   C3   HC     80.000
   4    8   14  Car   C3   HC     79.993
   4    8   15  Car   C3   HC    160.002
  14    8   15   HC   C3   HC     80.009
   6    9   10  Car  Car  Car    120.001
   6    9   16  Car  Car   HC    119.998
  10    9   16  Car  Car   HC    120.001
   7   10    9  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    120.002
   9   10   17  Car  Car   HC    119.998
   2   11    3   O3   C2   O2    120.001
   2   11    5   O3   C2  Car    120.001
   3   11    5   O2   C2  Car    119.998


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