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4-chlororesorcinol
4-chlororesorcinol
ID: BP-11746
CAS:95-88-5
Supplier:BroadPharm

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SMILES:c1(cc(ccc1Cl)O)O	
FORMULA: C6H5ClO2
MASS: 144.5557
EXACT MASS: 143.9978071
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5     Cl   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    1.2500     2.1654     0.0000 
   C   4    2.1654     2.5000     1.2507     0.0000 
   C   5    2.1625     1.2471     2.4978     2.1634     0.0000 
  Cl   6    2.1655     3.3083     1.2508     2.1667     3.7485     0.0000 
   O   7    1.2508     2.1667     2.1655     3.3083     3.3055     2.5000 
   C   8    2.4978     2.1634     2.1625     1.2471     1.2500     3.3055 
   O   9    3.3054     2.1625     3.7484     3.3055     1.2507     4.9992 

              O   7      C   8      O   9
              ---------------------------------
   O   7    0.0000 
   C   8    3.7485     0.0000 
   O   9    4.3292     2.1654     0.0000 



ATOMIC CHARGES
   C   1    0.2093334938
   C   2    0.0848870272
   C   3    0.0966925506
   C   4    0.0179092942
   C   5    0.1989948363
  Cl   6   -0.0789066709
   O   7   -0.2855566723
   C   8    0.0431060010
   O   9   -0.2864598600


BOND ANGLES
   2    1    3  Car  Car  Car    119.982
   2    1    7  Car  Car   O3    120.037
   3    1    7  Car  Car   O3    119.980
   1    2    5  Car  Car  Car    119.941
   1    3    4  Car  Car  Car    119.982
   1    3    6  Car  Car   Cl    119.980
   4    3    6  Car  Car   Cl    120.037
   3    4    8  Car  Car  Car    119.941
   2    5    9  Car  Car   O3    119.941
   2    5    8  Car  Car  Car    120.077
   8    5    9  Car  Car   O3    119.982
   4    8    5  Car  Car  Car    120.077


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    7    179.974
   4    3    1    2      0.026
   4    3    1    7    179.974
   6    3    1    2    179.974
   6    3    1    7      0.026
   8    4    3    1      0.026
   8    4    3    6    179.974
   9    5    2    1    179.974
   8    5    2    1      0.026
   5    8    4    3      0.026
   4    8    5    2      0.026
   4    8    5    9    179.974