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4-(3'-(Trifluoromethyl)phenoxymethyl)phenylboronic acid
4-(3'-(Trifluoromethyl)phenoxymethyl)phenylboronic acid
ID: BP-12100
CAS:849062-03-9
Supplier:BroadPharm

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SMILES:C(c1cc(OCc2ccc(B(O)O)cc2)ccc1)(F)(F)F	
FORMULA: C14H12BF3O3
MASS: 296.0495
EXACT MASS: 296.0831593
INTERATOMIC DISTANCES

              C   1      B   2      C   3      C   4      C   5      F   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    9.9246     0.0000 
   C   3    1.2508     9.0160     0.0000 
   C   4    8.7522     1.2508     7.8076     0.0000 
   C   5    2.1667     7.8077     1.2507     6.6150     0.0000 
   F   6    1.2507     9.1552     1.7687     8.0392     1.8842     0.0000 
   F   7    1.2470    10.8969     2.4978     9.7616     3.3054     1.7647 
   F   8    1.2507    10.7846     1.7688     9.5761     2.9945     2.5013 
   C   9    8.6625     2.1655     7.6048     1.2500     6.4958     8.1102 
   C  10    7.8077     2.1667     6.9603     1.2507     5.7281     6.9991 
   O  11    4.3334     5.7281     3.3096     4.5060     2.1667     3.8634 
   O  12   10.2347     1.2500     9.4394     2.1655     8.1982     9.3466 
   O  13   10.8969     1.2470     9.9204     2.1625     8.7481    10.2014 
   C  14    3.3096     6.9604     2.1666     5.7281     1.2507     3.1319 
   C  15    6.4959     3.7521     5.4485     2.5013     4.3292     5.9700 
   C  16    5.4485     5.0028     4.3291     3.7521     3.3054     5.0832 
   C  17    7.6049     3.3083     6.4958     2.1654     5.4485     7.1609 
   C  18    6.6151     3.3096     5.7281     2.1666     4.5060     5.8733 
   C  19    2.1655     9.4394     1.2500     8.1981     2.1654     2.9936 
   C  20    3.3083     8.7513     2.1654     7.5005     2.5000     3.9009 
   C  21    3.7521     7.5006     2.5013     6.2499     2.1654     3.9550 

              F   7      F   8      C   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.7676     0.0000 
   C   9    9.7616     9.3505     0.0000 
   C  10    8.7481     8.7213     2.1654     0.0000 
   O  11    5.4485     5.0754     4.3291     3.7484     0.0000 
   O  12   11.1099    11.1922     3.3075     2.5014     6.2499     0.0000 
   O  13   11.9205    11.6853     2.4978     3.3054     6.6109     2.1633 
   C  14    4.5060     3.9020     5.4485     4.9992     1.2508     7.5006 
   C  15    7.6007     7.2028     2.1666     2.1654     2.1625     4.5087 
   C  16    6.6109     6.0549     3.3096     3.3083     1.2470     5.7307 
   C  17    8.7481     8.2170     1.2507     2.5000     3.3054     4.3309 
   C  18    7.6007     7.4934     2.5013     1.2507     2.4978     3.7521 
   C  19    3.3055     1.8829     7.8076     7.5005     3.7521    10.0019 
   C  20    4.5056     3.1306     6.9603     6.9596     3.3083     9.4385 
   C  21    4.9991     3.9550     5.7281     5.7275     2.1655     8.1974 

              O  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    7.8036     0.0000 
   C  15    4.5060     3.3055     0.0000 
   C  16    5.7281     2.1625     1.2508     0.0000 
   C  17    3.7484     4.3292     1.2507     2.1667     0.0000 
   C  18    4.3291     3.7485     1.2500     2.1655     2.1654     0.0000 
   C  19   10.2306     2.5013     5.7281     4.5060     6.6150     6.2499 
   C  20    9.4355     2.1654     4.9992     3.7484     5.7281     5.7275 
   C  21    8.1943     1.2500     3.7485     2.4978     4.5060     4.5057 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.2507     0.0000 
   C  21    2.1666     1.2507     0.0000 



ATOMIC CHARGES
   C   1    0.0000000000
   B   2    0.0000000000
   C   3    0.0000000000
   C   4    0.0000000000
   C   5    0.0000000000
   F   6    0.0000000000
   F   7    0.0000000000
   F   8    0.0000000000
   C   9    0.0000000000
   C  10    0.0000000000
   O  11    0.0000000000
   O  12    0.0000000000
   O  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   C  17    0.0000000000
   C  18    0.0000000000
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000


BOND ANGLES
   3    1    6  Car   C3    F     89.998
   3    1    7  Car   C3    F    179.901
   3    1    8  Car   C3    F     90.002
   6    1    7    F   C3    F     89.904
   6    1    8    F   C3    F    179.974
   7    1    8    F   C3    F     90.096
   4    2   12  Car   B2   O3    119.980
   4    2   13  Car   B2   O3    119.941
  12    2   13   O3   B2   O3    120.079
   1    3    5   C3  Car  Car    120.037
   1    3   19   C3  Car  Car    119.980
   5    3   19  Car  Car  Car    119.982
   2    4    9   B2  Car  Car    119.980
   2    4   10   B2  Car  Car    120.037
   9    4   10  Car  Car  Car    119.982
   3    5   14  Car  Car  Car    120.035
   4    9   17  Car  Car  Car    119.982
   4   10   18  Car  Car  Car    120.035
  14   11   16  Car   O3   C3    119.941
   5   14   11  Car  Car   O3    120.037
  11   14   21   O3  Car  Car    119.980
   5   14   21  Car  Car  Car    119.982
  16   15   17   C3  Car  Car    120.037
  16   15   18   C3  Car  Car    119.980
  17   15   18  Car  Car  Car    119.982
  11   16   15   O3   C3  Car    119.941
   9   17   15  Car  Car  Car    120.035
  10   18   15  Car  Car  Car    119.982
   3   19   20  Car  Car  Car    119.982
  19   20   21  Car  Car  Car    120.035
  14   21   20  Car  Car  Car    119.982


TORSION ANGLES
  12    2    4    9    179.974
  12    2    4   10      0.026
  13    2    4    9      0.026
  13    2    4   10    179.974
   5    3    1    6      0.026
   5    3    1    7      0.026
   5    3    1    8    179.974
  19    3    1    6    179.974
  19    3    1    7    179.974
  19    3    1    8      0.026
   2    4    9   17    179.974
  10    4    9   17      0.026
  14    5    3    1    179.974
  14    5    3   19      0.026
   4    9   17   15      0.026
   4   10   18   15      0.026
  16   11   14    5    179.974
  16   11   14   21      0.026
  11   14    5    3    179.974
  21   14    5    3      0.026
  17   15   16   11    179.974
  18   15   16   11      0.026
  15   16   11   14    179.974
   9   17   15   16    179.974
   9   17   15   18      0.026
  10   18   15   16    179.974
  10   18   15   17      0.026
  20   19    3    1    179.974
  20   19    3    5      0.026
  21   20   19    3      0.026
  14   21   20   19      0.026
  20   21   14   11    179.974
  20   21   14    5      0.026
  18   10    4    2    179.974
  18   10    4    9      0.026