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2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLBORONIC ACID
ID: BP-12150
CAS:352535-96-7
Supplier:BroadPharm

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SMILES:c1(cc(C(F)(F)F)ccc1F)B(O)O	
FORMULA: C7H5BF4O2
MASS: 207.9180
EXACT MASS: 208.0318727
INTERATOMIC DISTANCES

              C   1      C   2      C   3      B   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    3.8276     0.0000 
   C   3    1.4450     2.5083     0.0000 
   B   4    1.4450     5.0083     2.5000     0.0000 
   C   5    2.5083     1.4450     1.4522     3.8276     0.0000 
   C   6    1.4583     4.3464     2.5158     2.5158     2.9014     0.0000 
   C   7    2.9014     2.5158     2.5199     4.3464     1.4583     2.5083 
   C   8    2.5086     3.8343     2.9000     3.8288     2.5128     1.4409 
   F   9    3.6751     1.3251     2.2304     4.5501     2.0041     4.6015 
   F  10    5.0127     1.4743     3.8415     6.3103     2.5047     5.2066 
   F  11    4.7812     1.3329     3.3503     5.7586     2.6723     5.5252 
   O  12    2.4978     5.2105     2.8838     1.4375     4.3360     3.8305 
   O  13    2.5125     6.3121     3.8309     1.4538     5.0208     2.9072 
   F  14    2.5086     5.7873     3.8288     2.9000     4.3423     1.4409 

              C   7      C   8      F   9      F  10      F  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.4481     0.0000 
   F   9    3.4183     4.4944     0.0000 
   F  10    2.8730     4.3211     2.6995     0.0000 
   F  11    3.8483     5.1429     1.2417     2.0477     0.0000 
   O  12    5.2187     5.0064     4.4036     6.6418     5.6436     0.0000 
   O  13    5.2295     4.3480     5.9674     7.5252     7.1557     2.5004 
   F  14    3.8260     2.5000     5.9941     6.6132     6.9561     4.3375 

              O  13      F  14
              ----------------------
   O  13    0.0000 
   F  14    2.5185     0.0000 



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


BOND ANGLES
   3    1    4  Car  Car   B2    119.773
   3    1    6  Car  Car  Car    120.114
   4    1    6   B2  Car  Car    120.114
   5    2    9  Car   C3    F     92.582
   5    2   10  Car   C3    F    118.173
   5    2   11  Car   C3    F    148.282
   9    2   10    F   C3    F    149.245
   9    2   11    F   C3    F     55.701
  10    2   11    F   C3    F     93.544
   1    3    5  Car  Car  Car    119.937
   1    4   12  Car   B2   O3    120.114
   1    4   13  Car   B2   O3    120.163
  12    4   13   O3   B2   O3    119.723
   2    5    3   C3  Car  Car    119.937
   2    5    7   C3  Car  Car    120.114
   3    5    7  Car  Car  Car    119.949
   1    6    8  Car  Car  Car    119.828
   1    6   14  Car  Car    F    119.828
   8    6   14  Car  Car    F    120.344
   5    7    8  Car  Car  Car    119.665
   6    8    7  Car  Car  Car    120.507


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