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5-FLUORO-2-METHYLPHENYLBORONIC ACID
5-FLUORO-2-METHYLPHENYLBORONIC ACID
ID: BP-12145
CAS:163517-62-2
Supplier:BroadPharm

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SMILES:c1(B(O)O)cc(ccc1C)F	
FORMULA: C7H8BFO2
MASS: 153.9466
EXACT MASS: 154.0601381
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.4419     0.0000 
   C   3    1.4785     2.5583     0.0000 
   C   4    1.4250     2.4732     2.4947     0.0000 
   C   5    2.5018     3.8236     2.8417     1.4824     0.0000 
   C   6    2.5125     3.8360     1.4022     2.8885     2.4575     0.0000 
   O   7    2.4804     1.4333     2.9324     3.7782     4.9820     4.3345 
   O   8    2.5000     1.4275     3.8647     2.8776     4.3599     5.0125 
   C   9    2.8885     4.3304     2.4502     2.5125     1.4063     1.4250 
   F  10    3.8072     4.9958     2.4376     4.3118     3.7597     1.4235 
   C  11    2.4554     2.8251     3.7973     1.4197     2.5376     4.3082 

              O   7      O   8      C   9      F  10      C  11
              -------------------------------------------------------
   O   7    0.0000 
   O   8    2.4720     0.0000 
   C   9    5.1875     5.2111     0.0000 
   F  10    5.1916     6.2795     2.4745     0.0000 
   C  11    4.2584     2.4681     3.8140     5.7314     0.0000 



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


BOND ANGLES
   2    1    3   B2  Car  Car    122.323
   2    1    4   B2  Car  Car    119.233
   3    1    4  Car  Car  Car    118.444
   1    2    7  Car   B2   O3    119.233
   1    2    8  Car   B2   O3    121.208
   7    2    8   O3   B2   O3    119.559
   1    3    6  Car  Car  Car    121.409
   1    4    5  Car  Car  Car    118.726
   1    4   11  Car  Car   C3    119.347
   5    4   11  Car  Car   C3    121.926
   4    5    9  Car  Car  Car    120.834
   3    6   10  Car  Car    F    119.234
   3    6    9  Car  Car  Car    120.147
   9    6   10  Car  Car    F    120.619
   5    9    6  Car  Car  Car    120.440


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