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Products Information

3-bromo-4-hydroxytoluene
3-bromo-4-hydroxytoluene ID: B187211
CAS:6627-55-0
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(c(ccc(c1)C)O)Br	
FORMULA: C7H7BrO
MASS: 187.0339
EXACT MASS: 185.9680268
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4     Br   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    0.7504     1.2993     0.0000 
   C   4    1.2993     0.7504     1.5000     0.0000 
  Br   5    0.7504     1.2993     1.3000     1.9849     0.0000 
   C   6    1.3000     1.5008     0.7504     1.2993     1.9857     0.0000 
   C   7    1.5008     1.3000     1.2993     0.7504     2.2512     0.7500 
   O   8    1.2993     0.7504     1.9849     1.3000     1.5000     2.2512 
   C   9    1.9816     2.2476     1.2958     1.9822     2.5958     0.7468 

              C   7      O   8      C   9
              ---------------------------------
   C   7    0.0000 
   O   8    1.9857     0.0000 
   C   9    1.2972     2.9980     0.0000 



ATOMIC CHARGES
   C   1    0.0731103749
   C   2    0.2017961204
   C   3    0.0056523348
   C   4    0.0422236303
  Br   5   -0.0456844479
   C   6   -0.0211571971
   C   7   -0.0009425567
   O   8   -0.2860435385
   C   9    0.0310452797


BOND ANGLES
   2    1    3  Car  Car  Car    119.982
   2    1    5  Car  Car   Br    119.982
   3    1    5  Car  Car   Br    120.037
   1    2    4  Car  Car  Car    119.982
   1    2    8  Car  Car   O3    119.982
   4    2    8  Car  Car   O3    120.037
   1    3    6  Car  Car  Car    120.037
   2    4    7  Car  Car  Car    120.037
   3    6    7  Car  Car  Car    119.982
   3    6    9  Car  Car   C3    119.876
   7    6    9  Car  Car   C3    120.143
   4    7    6  Car  Car  Car    119.982


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