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4-(bromomethyl)phenyl acetic acid
4-(bromomethyl)phenyl acetic acid ID: B184471
CAS:13737-36-5
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C(=O)(Cc1ccc(cc1)CBr)O	
FORMULA: C9H9BrO2
MASS: 229.0706
EXACT MASS: 227.9785915
INTERATOMIC DISTANCES

              C   1      O   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.7417     0.0000 
   C   3    0.7411     1.2843     0.0000 
   C   4    1.2875     1.4838     0.7468     0.0000 
   O   5    0.7447     1.2864     1.2875     1.9693     0.0000 
   C   6    2.6752     2.5667     2.2296     1.4829     3.4038     0.0000 
   C   7    1.4921     1.2876     1.2972     0.7500     2.2368     1.2792 
   C   8    1.9588     2.2192     1.2833     0.7354     2.5708     1.2879 
   C   9    2.2296     1.9628     1.9709     1.2894     2.9743     0.7411 
   C  10    2.5667     2.6683     1.9628     1.2792     3.2353     0.7417 
  Br  11    3.9273     3.8542     3.4038     2.6740     4.6385     1.2875 
   C  12    3.4038     3.2353     2.9743     2.2275     4.1381     0.7447 

              C   7      C   8      C   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2859     0.0000 
   C   9    0.7375     1.4875     0.0000 
   C  10    1.4787     0.7432     1.2843     0.0000 
  Br  11    2.5667     2.2291     1.9645     1.4859     0.0000 
   C  12    1.9604     1.9673     1.2875     1.2864     0.7411     0.0000 




ATOMIC CHARGES
   C   1    0.3692189699
   O   2   -0.2452766575
   C   3    0.1403571253
   C   4   -0.0109672375
   O   5   -0.2452766575
   C   6   -0.0107706736
   C   7   -0.0040139105
   C   8   -0.0040139105
   C   9   -0.0037162979
   C  10   -0.0037162979
  Br  11   -0.0756130811
   C  12    0.0937886286


BOND ANGLES
   2    1    3 O.co2  Cac   C3    120.021
   2    1    5 O.co2  Cac O.co2    119.863
   3    1    5   C3  Cac O.co2    120.116
   1    3    4  Cac   C3  Car    119.836
   3    4    7   C3  Car  Car    120.143
   3    4    8   C3  Car  Car    119.949
   7    4    8  Car  Car  Car    119.908
  10    6   12  Car  Car   C3    119.863
   9    6   10  Car  Car  Car    120.021
   9    6   12  Car  Car   C3    120.116
   4    7    9  Car  Car  Car    120.184
   4    8   10  Car  Car  Car    119.790
   6    9    7  Car  Car  Car    119.795
   6   10    8  Car  Car  Car    120.301
   6   12   11  Car   C3   Br    120.116


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