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4-Bromo-2-fluorobenzoic acid
4-Bromo-2-fluorobenzoic acid 
ID: BP-11293
CAS:112704-79-7
Supplier:BroadPharm

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SMILES:c1(c(cc(cc1)Br)F)C(=O)O	
FORMULA: C7H4BrFO2
MASS: 219.0079
EXACT MASS: 217.9378696
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2507     0.0000 
   C   3    1.2500     2.1654     0.0000 
   C   4    1.2471     2.1625     2.1634     0.0000 
   C   5    2.1654     1.2500     3.3074     2.4978     0.0000 
   O   6    2.1634     3.3055     1.2471     2.5000     4.3288     0.0000 
   C   7    2.5000     2.1654     3.7500     2.1634     1.2507     4.5061 
   F   8    2.1708     1.2543     2.5050     3.3096     2.1676     3.7521 
   C   9    2.1634     2.4978     3.3061     1.2500     2.1625     3.7500 
   O  10    2.1654     2.5000     1.2507     3.3055     3.7500     2.1625 
  Br  11    3.7500     3.3074     5.0000     3.3061     2.1654     5.7276 

              C   7      F   8      C   9      O  10     Br  11
              -------------------------------------------------------
   C   7    0.0000 
   F   8    3.3109     0.0000 
   C   9    1.2471     3.7521     0.0000 
   O  10    4.5071     2.1676     4.3288     0.0000 
  Br  11    1.2500     4.3330     2.1634     5.7284     0.0000 



ATOMIC CHARGES
   C   1    0.1071637912
   C   2    0.1469503696
   C   3    0.3899313432
   C   4    0.0093574113
   C   5    0.0365435989
   O   6   -0.2404712573
   C   7    0.0368065459
   F   8   -0.2039361091
   C   9    0.0070512551
   O  10   -0.2404712573
  Br  11   -0.0489256915


BOND ANGLES
   2    1    3  Car  Car  Cac    119.982
   2    1    4  Car  Car  Car    119.941
   3    1    4  Cac  Car  Car    120.077
   1    2    5  Car  Car  Car    119.982
   1    2    8  Car  Car    F    120.131
   5    2    8  Car  Car    F    119.887
   1    3    6  Car  Cac O.co2    120.077
   1    3   10  Car  Cac O.co2    119.982
   6    3   10 O.co2  Cac O.co2    119.941
   1    4    9  Car  Car  Car    120.077
   2    5    7  Car  Car  Car    119.982
   9    7   11  Car  Car   Br    120.077
   5    7    9  Car  Car  Car    119.941
   5    7   11  Car  Car   Br    119.982
   4    9    7  Car  Car  Car    120.077


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