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2-FLUORO-5-METHYLPHENYLBORONIC ACID
2-FLUORO-5-METHYLPHENYLBORONIC ACID
ID: BP-12136
CAS:166328-16-1
Supplier:BroadPharm

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SMILES:c1(B(O)O)c(ccc(c1)C)F	
FORMULA: C7H8BFO2
MASS: 153.9466
EXACT MASS: 154.0601381
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    1.4218     0.0000 
   C   3    1.4280     2.4750     0.0000 
   C   4    1.4375     2.4699     2.4807     0.0000 
   C   5    2.4750     3.7779     1.4280     2.8622     0.0000 
   O   6    2.4843     1.4542     2.8643     3.7989     4.2922     0.0000 
   O   7    2.4750     1.4218     3.7803     2.8622     4.9500     2.4843 
   C   8    2.4915     3.7841     2.8750     1.4342     2.4915     4.9759 
   F   9    2.4699     2.8622     1.4250     3.7831     2.4699     2.4751 
   C  10    2.8622     4.2839     2.4807     2.4750     1.4375     5.1656 
   C  11    3.7949     4.9506     4.3000     2.4807     3.7949     6.2524 

              O   7      C   8      F   9      C  10      C  11
              -------------------------------------------------------
   O   7    0.0000 
   C   8    4.2964     0.0000 
   F   9    4.2839     4.3000     0.0000 
   C  10    5.1545     1.4342     3.7831     0.0000 
   C  11    5.1626     1.4250     5.7250     2.4807     0.0000 



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


BOND ANGLES
   2    1    3   B2  Car  Car    120.574
   2    1    4   B2  Car  Car    119.495
   3    1    4  Car  Car  Car    119.932
   1    2    6  Car   B2   O3    119.495
   1    2    7  Car   B2   O3    121.010
   6    2    7   O3   B2   O3    119.495
   1    3    5  Car  Car  Car    120.137
   1    3    9  Car  Car    F    119.932
   5    3    9  Car  Car    F    119.932
   1    4    8  Car  Car  Car    120.364
   3    5   10  Car  Car  Car    119.932
   4    8   10  Car  Car  Car    119.271
   4    8   11  Car  Car   C3    120.364
  10    8   11  Car  Car   C3    120.364
   5   10    8  Car  Car  Car    120.364


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