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4-(4-bromophenyl)butanoic acid
4-(4-bromophenyl)butanoic acid
ID: BP-11612
CAS:35656-89-4
Supplier:BroadPharm

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SMILES:C(=O)(O)CCCc1ccc(Br)cc1	
FORMULA: C10H11BrO2
MASS: 243.0971
EXACT MASS: 241.9942416
INTERATOMIC DISTANCES

              C   1      O   2      C   3      O   4      C   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   O   2    0.6000     0.0000 
   C   3    3.1739     3.1167     0.0000 
   O   4    0.5975     1.0378     3.7432     0.0000 
   C   5    2.0792     2.1640     1.1985     2.6132     0.0000 
  Br   6    3.7472     3.6499     0.6010     4.3240     1.7995     0.0000 
   C   7    3.1167     3.1739     0.6000     3.6458     1.0375     1.0398 
   C   8    2.7514     2.6173     0.5975     3.3397     1.0398     1.0375 
   C   9    2.1640     2.0792     1.0375     2.7475     0.6000     1.5869 
   C  10    2.6173     2.7514     1.0378     3.1167     0.6010     1.5863 
   C  11    0.6010     1.0398     2.7475     1.0375     1.5870     3.3397 
   C  12    1.0417     1.2021     2.1600     1.5870     1.0375     2.7474 
   C  13    1.5869     1.7995     1.7996     2.0750     0.6011     2.4006 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0378     0.0000 
   C   9    1.1985     0.6010     0.0000 
   C  10    0.5975     1.2000     1.0398     0.0000 
   C  11    2.6132     2.4006     1.7996     2.0792     0.0000 
   C  12    2.0750     1.7995     1.1985     1.5869     0.6011     0.0000 
   C  13    1.5870     1.5891     1.0399     1.0417     1.0375     0.5974 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.3648702273
   O   2   -0.2456536980
   C   3    0.0345461782
   O   4   -0.2456536980
   C   5   -0.0221430736
  Br   6   -0.0489991480
   C   7    0.0063730980
   C   8    0.0063730980
   C   9   -0.0037612235
   C  10   -0.0037612235
   C  11    0.1144039087
   C  12    0.0164787191
   C  13    0.0269268353


BOND ANGLES
   2    1    4 O.co2  Cac O.co2    120.140
   2    1   11 O.co2  Cac   C3    119.944
   4    1   11 O.co2  Cac   C3    119.917
   6    3    8   Br  Car  Car    119.917
   7    3    8  Car  Car  Car    120.140
   6    3    7   Br  Car  Car    119.944
   9    5   13  Car  Car   C3    119.939
  10    5   13  Car  Car   C3    120.118
   9    5   10  Car  Car  Car    119.944
   3    7   10  Car  Car  Car    120.140
   3    8    9  Car  Car  Car    119.917
   5    9    8  Car  Car  Car    119.944
   5   10    7  Car  Car  Car    119.917
   1   11   12  Cac   C3   C3    120.118
  11   12   13   C3   C3   C3    119.917
   5   13   12  Car   C3   C3    119.917


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