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4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID
ID: BP-12130
CAS:1072951-78-0
Supplier:BroadPharm

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SMILES:B(c1ccc(OCc2c(F)cccc2)cc1)(O)O	
FORMULA: C13H12BFO3
MASS: 246.0420
EXACT MASS: 246.0863529
INTERATOMIC DISTANCES

              B   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   B   1    0.0000 
   C   2    4.6745     0.0000 
   C   3    0.8410     3.8427     0.0000 
   C   4    5.0364     0.8375     4.1956     0.0000 
   C   5    3.8384     0.8497     3.0129     1.4636     0.0000 
   C   6    1.4625     3.3490     0.8280     3.8370     2.4993     0.0000 
   C   7    1.4513     3.6503     0.8458     3.8399     2.8917     1.4414 
   O   8    3.3511     1.4625     2.5104     1.6853     0.8461     2.2073 
   O   9    0.8434     5.2499     1.4709     5.5115     4.4414     2.2342 
   O  10    0.8458     5.0405     1.4513     5.5080     4.1909     1.6916 
   C  11    2.5014     2.2374     1.6607     2.5350     1.4625     1.4311 
   F  12    4.6690     1.4564     3.8444     0.8455     1.6875     3.6468 
   C  13    2.2174     2.9000     1.4559     3.0220     2.2064     1.6625 
   C  14    2.2088     2.5267     1.4294     3.0297     1.6771     0.8225 
   C  15    5.2510     0.8533     4.4437     1.4658     1.4708     3.8449 
   C  16    5.8917     1.4693     5.0510     0.8554     2.2479     4.6807 
   C  17    6.0674     1.4752     5.2510     1.7087     2.2450     4.6758 
   C  18    6.3569     1.6962     5.5202     1.4750     2.5458     5.0451 

              C   7      O   8      O   9      O  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    2.2047     0.0000 
   O   9    1.6905     3.8464     0.0000 
   O  10    2.2218     3.8452     1.4600     0.0000 
   C  11    1.4292     0.8497     3.0173     3.0145     0.0000 
   F  12    3.3481     1.4543     5.0384     5.2426     2.2331     0.0000 
   C  13    0.8362     1.4376     2.5267     2.9072     0.8183     2.5119 
   C  14    1.6481     1.4492     2.9000     2.5140     0.8208     2.9035 
   C  15    4.3625     2.2415     5.8925     5.5138     2.9333     2.2385 
   C  16    4.6820     2.5407     6.3596     6.3575     3.3903     1.4709 
   C  17    5.1160     2.9376     6.6863     6.3503     3.6930     2.5541 
   C  18    5.2550     3.0546     6.8982     6.7367     3.8832     2.2480 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.4238     0.0000 
   C  15    3.6613     3.0460     0.0000 
   C  16    3.8572     3.8676     1.7000     0.0000 
   C  17    4.3750     3.8698     0.8410     1.4910     0.0000 
   C  18    4.4568     4.2228     1.4658     0.8554     0.8625     0.0000 




ATOMIC CHARGES
   B   1    0.0000000000
   C   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   O   8    0.0000000000
   O   9    0.0000000000
   O  10    0.0000000000
   C  11    0.0000000000
   F  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000


BOND ANGLES
   3    1    9  Car   B2   O3    121.667
   3    1   10  Car   B2   O3    118.726
   9    1   10   O3   B2   O3    119.608
   4    2    5  Car  Car   C3    120.340
   5    2   15   C3  Car  Car    119.462
   4    2   15  Car  Car  Car    120.198
   1    3    6   B2  Car  Car    122.388
   1    3    7   B2  Car  Car    118.726
   6    3    7  Car  Car  Car    118.887
   2    4   12  Car  Car    F    119.849
   2    4   16  Car  Car  Car    120.435
  12    4   16    F  Car  Car    119.716
   2    5    8  Car   C3   O3    119.179
   3    6   14  Car  Car  Car    120.002
   3    7   13  Car  Car  Car    119.889
   5    8   11   C3   O3  Car    119.179
   8   11   13   O3  Car  Car    119.045
   8   11   14   O3  Car  Car    120.340
  13   11   14  Car  Car  Car    120.614
   7   13   11  Car  Car  Car    119.497
   6   14   11  Car  Car  Car    121.112
   2   15   17  Car  Car  Car    121.076
   4   16   18  Car  Car  Car    119.129
  15   17   18  Car  Car  Car    118.726
  16   18   17  Car  Car  Car    120.435


TORSION ANGLES
   4    2    5    8      0.026
  15    2    5    8    179.974
   6    3    1    9    179.974
   6    3    1   10      0.026
   7    3    1    9      0.026
   7    3    1   10    179.974
  12    4    2    5      0.026
  12    4    2   15    179.974
  16    4    2    5    179.974
  16    4    2   15      0.026
   2    5    8   11    179.974
  14    6    3    1    179.974
  14    6    3    7      0.026
  13    7    3    1    179.974
  13    7    3    6      0.026
   5    8   11   13    179.974
   5    8   11   14      0.026
   8   11   13    7    179.974
  14   11   13    7      0.026
  11   13    7    3      0.026
  11   14    6    3      0.026
  17   15    2    5    179.974
  17   15    2    4      0.026
  18   16    4    2      0.026
  18   16    4   12    179.974
  18   17   15    2      0.026
  16   18   17   15      0.026
   6   14   11    8    179.974
   6   14   11   13      0.026
  17   18   16    4      0.026