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3-Bromo-5-(trifluoromethyl)phenylboronic acid
3-Bromo-5-(trifluoromethyl)phenylboronic acid 
ID: BP-11306
CAS:913835-64-0
Supplier:BroadPharm

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SMILES:c1(cc(cc(c1)C(F)(F)F)Br)B(O)O	
FORMULA: C7H5BBrF3O2
MASS: 268.8236
EXACT MASS: 267.9518065
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1651     1.2501     0.0000 
   C   4    2.5000     2.1651     1.2500     0.0000 
   C   5    2.1650     2.5000     2.1651     1.2501     0.0000 
   C   6    1.2500     2.1650     2.5000     2.1651     1.2500     0.0000 
   B   7    1.2500     2.1650     3.3072     3.7500     3.3071     2.1650 
   O   8    2.1650     2.4999     3.7500     4.5069     4.3301     3.3072 
   O   9    2.1651     3.3072     4.3302     4.5070     3.7500     2.5000 
   C  10    3.3072     3.7500     3.3072     2.1651     1.2500     2.1650 
   F  11    3.1295     3.9528     3.8996     2.9928     1.7678     1.8825 
   F  12    3.8995     3.9528     3.1295     1.8825     1.7678     2.9927 
   F  13    4.5069     5.0000     4.5070     3.3072     2.5000     3.3072 
  Br  14    3.3072     2.1651     1.2500     2.1650     3.3072     3.7500 

              B   7      O   8      O   9      C  10      F  11      F  12
              ------------------------------------------------------------------
   B   7    0.0000 
   O   8    1.2500     0.0000 
   O   9    1.2501     2.1651     0.0000 
   C  10    4.3301     5.4486     4.5069     0.0000 
   F  11    3.8600     5.0830     3.7089     1.2500     0.0000 
   F  12    5.0720     6.0549     5.4767     1.2500     2.5000     0.0000 
   F  13    5.4486     6.6144     5.4486     1.2500     1.7678     1.7678 
  Br  14    4.3301     4.5069     5.4487     4.3301     5.0720     3.8600 

              F  13     Br  14
              ----------------------
   F  13    0.0000 
  Br  14    5.4486     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   B   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   C  10    0.0000000000
   F  11    0.0000000000
   F  12    0.0000000000
   F  13    0.0000000000
  Br  14    0.0000000000


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1    7  Car  Car   B2    119.999
   6    1    7  Car  Car   B2    120.001
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.998
   2    3   14  Car  Car   Br    120.001
   4    3   14  Car  Car   Br    120.001
   3    4    5  Car  Car  Car    119.998
   4    5    6  Car  Car  Car    120.001
   4    5   10  Car  Car   C3    119.998
   6    5   10  Car  Car   C3    120.001
   1    6    5  Car  Car  Car    120.001
   8    7    9   O3   B2   O3    119.998
   1    7    8  Car   B2   O3    120.001
   1    7    9  Car   B2   O3    120.001
  11   10   12    F   C3    F    179.974
  11   10   13    F   C3    F     90.000
   5   10   11  Car   C3    F     90.000
  12   10   13    F   C3    F     90.000
   5   10   12  Car   C3    F     90.000
   5   10   13  Car   C3    F    179.974


TORSION ANGLES
   6    1    2    3      0.026
   7    1    2    3    179.974
   1    2    3    4      0.026
   1    2    3   14    179.974
   2    3    4    5      0.026
  14    3    4    5    179.974
   3    4    5    6      0.026
   3    4    5   10    179.974
   4    5    6    1      0.026
  10    5    6    1    179.974
   2    1    6    5      0.026
   7    1    6    5    179.974
   2    1    7    8      0.026
   2    1    7    9    179.974
   6    1    7    8    179.974
   6    1    7    9      0.026
   4    5   10   11    179.974
   4    5   10   12      0.026
   4    5   10   13    180.000
   6    5   10   11      0.026
   6    5   10   12    179.974
   6    5   10   13    180.000