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2-bromo-4-fluorobenzoic acid
2-bromo-4-fluorobenzoic acid
ID: BP-12167
CAS:1006-41-3
Supplier:BroadPharm

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SMILES:c1(c(cc(cc1)F)Br)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    1.2508     2.1667     2.1655     0.0000 
   C   5    2.1654     1.2500     3.3074     2.5014     0.0000 
   O   6    2.1655     3.3083     1.2508     2.5000     4.3309     0.0000 
   C   7    2.5000     2.1654     3.7500     2.1655     1.2507     4.5071 
  Br   8    2.1666     1.2507     2.5013     3.3096     2.1654     3.7521 
   C   9    2.1655     2.5014     3.3075     1.2500     2.1667     3.7500 
   O  10    2.1654     2.5000     1.2507     3.3083     3.7500     2.1667 
   F  11    3.7500     3.3074     5.0000     3.3075     2.1654     5.7284 

              C   7     Br   8      C   9      O  10      F  11
              -------------------------------------------------------
   C   7    0.0000 
  Br   8    3.3082     0.0000 
   C   9    1.2508     3.7521     0.0000 
   O  10    4.5071     2.1654     4.3309     0.0000 
   F  11    1.2500     4.3309     2.1655     5.7284     0.0000 



ATOMIC CHARGES
   C   1    0.0861089351
   C   2    0.0431587388
   C   3    0.3882321849
   C   4    0.0093800190
   C   5    0.0365364593
   O   6   -0.2405346382
   C   7    0.1406405186
  Br   8   -0.0487122414
   C   9    0.0298801118
   O  10   -0.2405346382
   F  11   -0.2041554498


BOND ANGLES
   2    1    3  Car  Car  Cac    119.982
   2    1    4  Car  Car  Car    120.037
   3    1    4  Cac  Car  Car    119.980
   1    2    5  Car  Car  Car    119.982
   1    2    8  Car  Car   Br    120.035
   5    2    8  Car  Car   Br    119.982
   1    3    6  Car  Cac O.co2    119.980
   1    3   10  Car  Cac O.co2    119.982
   6    3   10 O.co2  Cac O.co2    120.037
   1    4    9  Car  Car  Car    119.980
   2    5    7  Car  Car  Car    119.982
   9    7   11  Car  Car    F    119.980
   5    7    9  Car  Car  Car    120.037
   5    7   11  Car  Car    F    119.982
   4    9    7  Car  Car  Car    119.980


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
   9    7    5    2      0.026
  11    7    5    2    179.974