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3-Chlorobenzyl alcohol
3-Chlorobenzyl alcohol ID: API-42692
CAS:873-63-2
Supplier:APIchem

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SMILES:Clc1cc(CO)ccc1	ChemMol.com
FORMULA: C7H7ClO
MASS: 142.5829
EXACT MASS: 142.0185425
INTERATOMIC DISTANCES

             Cl   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    4.3589     0.0000 
   C   3    2.6457     1.7321     0.0000 
   C   4    3.4641     1.0001     1.0000     0.0000 
   C   5    1.7320     2.6458     1.0000     1.7320     0.0000 
   C   6    3.0000     2.0000     1.0001     1.7321     1.7321     0.0000 
   C   7    1.0000     3.4641     1.7320     2.6457     1.0000     2.0000 
   C   8    2.6458     3.0000     1.7321     2.6458     2.0000     1.0000 
   C   9    1.7320     3.6056     2.0000     3.0000     1.7320     1.7321 
   H  10    3.8917     1.0813     1.5967     0.6200     2.1829     2.3451 
   H  11    3.1021     1.5968     1.0812     0.6199     1.4155     2.0295 
   H  12    1.8397     2.8292     1.4157     1.8396     0.6200     2.2901 
   H  13    3.6200     1.7732     1.4158     1.8397     2.2901     0.6200 
   H  14    3.1408     3.3533     2.2901     3.1408     2.6200     1.4158 
   H  15    1.8396     4.2101     2.6200     3.6200     2.2901     2.2901 
   H  16    4.8708     0.6200     2.2901     1.4158     3.1408     2.6200 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   H  10    3.1512     3.2657     3.5889     0.0000 
   H  11    2.4059     2.8113     2.9560     0.7971     0.0000 
   H  12    1.4158     2.6200     2.2900     2.1355     1.3414     0.0000 
   H  13    2.6200     1.4158     2.2901     2.3980     2.2859     2.8059 
   H  14    2.2901     0.6200     1.4158     3.7574     3.3700     3.2400 
   H  15    1.4158     1.4158     0.6200     4.2079     3.5650     2.8059 
   H  16    4.0131     3.6200     4.2101     1.2046     1.9203     3.2380 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.8059     1.6200     0.0000 
   H  16    2.3716     3.9665     4.8185     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0835318066
   O   2   -0.3904157860
   C   3   -0.0208091383
   C   4    0.0692753373
   C   5   -0.0380306226
   C   6   -0.0563108040
   C   7    0.0413052733
   C   8   -0.0600523859
   C   9   -0.0433692912
   H  10    0.0607107308
   H  11    0.0607107308
   H  12    0.0635511655
   H  13    0.0621021756
   H  14    0.0618105429
   H  15    0.0632068596
   H  16    0.2098470188


BOND ANGLES
   4    2   16   C3   O3   HO    119.998
   4    3    5   C3  Car  Car    120.001
   4    3    6   C3  Car  Car    119.998
   5    3    6  Car  Car  Car    120.001
   2    4    3   O3   C3  Car    119.998
   2    4   10   O3   C3   HC     79.998
   2    4   11   O3   C3   HC    160.007
   3    4   10  Car   C3   HC    160.004
   3    4   11  Car   C3   HC     79.995
  10    4   11   HC   C3   HC     80.009
   3    5    7  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    119.998
   7    5   12  Car  Car   HC    120.002
   3    6    8  Car  Car  Car    119.998
   3    6   13  Car  Car   HC    120.000
   8    6   13  Car  Car   HC    120.002
   1    7    5   Cl  Car  Car    120.001
   1    7    9   Cl  Car  Car    119.999
   5    7    9  Car  Car  Car    120.001
   6    8    9  Car  Car  Car    119.998
   6    8   14  Car  Car   HC    120.002
   9    8   14  Car  Car   HC    120.000
   7    9    8  Car  Car  Car    120.001
   7    9   15  Car  Car   HC    120.001
   8    9   15  Car  Car   HC    119.998


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