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4-Propoxy-2,3,5,6-tetrafluorophenylboronic acid
4-Propoxy-2,3,5,6-tetrafluorophenylboronic acid 
ID: BP-12119
CAS:871125-71-2
Supplier:BroadPharm

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SMILES:c1(c(c(c(c(c1F)F)OCCC)F)F)B(O)O	
FORMULA: C9H9BF4O3
MASS: 251.9706
EXACT MASS: 252.0580874
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2508     0.0000 
   C   3    1.2500     2.1655     0.0000 
   C   4    2.1655     2.5000     1.2508     0.0000 
   C   5    2.1667     1.2507     2.5014     2.1654     0.0000 
   C   6    2.5014     2.1654     2.1667     1.2507     1.2500     0.0000 
   B   7    1.2507     2.1667     2.1654     3.3083     3.3096     3.7521 
   F   8    2.1654     3.3083     1.2507     2.1667     3.7521     3.3096 
   F   9    2.1655     1.2500     3.3075     3.7500     2.1654     3.3074 
   F  10    3.3096     2.1666     3.7521     3.3082     1.2507     2.1654 
   F  11    3.3075     3.7500     2.1655     1.2500     3.3074     2.1654 
   O  12    3.7521     3.3082     3.3096     2.1666     2.1654     1.2507 
   O  13    2.1654     2.5014     3.3074     4.3309     3.7521     4.5087 
   O  14    2.1625     3.3055     2.4978     3.7485     4.3292     4.5060 
   C  15    4.5060     3.7484     4.3292     3.3054     2.4978     2.1625 
   C  16    4.3292     3.3054     4.5060     3.7484     2.1625     2.4978 
   C  17    5.4485     4.3291     5.7281     4.9991     3.3054     3.7484 

              B   7      F   8      F   9      F  10      F  11      O  12
              ------------------------------------------------------------------
   B   7    0.0000 
   F   8    2.5000     0.0000 
   F   9    2.5014     4.3309     0.0000 
   F  10    4.3333     5.0027     2.5013     0.0000 
   F  11    4.3309     2.5014     5.0000     4.3309     0.0000 
   O  12    5.0027     4.3333     4.3309     2.5000     2.5013     0.0000 
   O  13    1.2500     3.7500     2.1667     4.5100     5.4493     5.7306 
   O  14    1.2471     2.1634     3.7485     5.4485     4.5057     5.7281 
   C  15    5.7281     5.4485     4.5056     2.1634     3.7484     1.2471 
   C  16    5.4485     5.7281     3.7484     1.2471     4.5056     2.1634 
   C  17    6.4958     6.9603     4.5060     2.1625     5.7274     3.3055 

              O  13      O  14      C  15      C  16      C  17
              -------------------------------------------------------
   O  13    0.0000 
   O  14    2.1634     0.0000 
   C  15    6.2499     6.6110     0.0000 
   C  16    5.7281     6.4917     1.2500     0.0000 
   C  17    6.6150     7.6007     2.1654     1.2507     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
   F   8    0.0000000000
   F   9    0.0000000000
   F  10    0.0000000000
   F  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
   O  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000


BOND ANGLES
   2    1    3  Car  Car  Car    119.980
   2    1    7  Car  Car   B2    120.037
   3    1    7  Car  Car   B2    119.982
   1    2    5  Car  Car  Car    120.037
   1    2    9  Car  Car    F    119.980
   5    2    9  Car  Car    F    119.982
   1    3    4  Car  Car  Car    119.980
   1    3    8  Car  Car    F    119.982
   4    3    8  Car  Car    F    120.037
   3    4    6  Car  Car  Car    120.037
   3    4   11  Car  Car    F    119.980
   6    4   11  Car  Car    F    119.982
   2    5   10  Car  Car    F    120.035
   2    5    6  Car  Car  Car    119.982
   6    5   10  Car  Car    F    119.982
   4    6   12  Car  Car   O3    120.035
   4    6    5  Car  Car  Car    119.982
   5    6   12  Car  Car   O3    119.982
   1    7   13  Car   B2   O3    119.982
   1    7   14  Car   B2   O3    119.941
  13    7   14   O3   B2   O3    120.077
   6   12   15  Car   O3   C3    119.941
  12   15   16   O3   C3   C3    120.077
  15   16   17   C3   C3   C3    119.982


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