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3-(3'-(TRIFLUOROMETHYL)PHENOXYMETHYL)PHENYLBORONIC ACID
3-(3'-(TRIFLUOROMETHYL)PHENOXYMETHYL)PHENYLBORONIC ACID
ID: BP-12147
CAS:870778-98-6
Supplier:BroadPharm

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SMILES:C(c1cc(OCc2cc(B(O)O)ccc2)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      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   B   2    6.0444     0.0000 
   C   3    0.7742     5.3583     0.0000 
   C   4    5.3750     0.7597     4.7163     0.0000 
   C   5    1.3334     4.7130     0.7515     4.0418     0.0000 
   C   6    4.7143     1.3333     4.0250     0.7742     3.3848     0.0000 
   F   7    0.7711     6.7000     1.3417     6.0549     2.0341     5.3667 
   F   8    0.7755     6.4856     1.4880     5.7808     1.8385     5.1744 
   F   9    0.7735     5.7672     1.1075     5.0572     1.1969     4.4628 
   O  10    2.6833     3.3714     2.0461     2.6917     1.3503     2.0520 
   O  11    6.7000     0.7670     6.0377     1.3250     5.3668     2.0356 
   O  12    6.1396     0.7708     5.4117     1.3251     4.8318     1.5401 
   C  13    2.0315     4.0375     1.3208     3.4018     0.7552     2.7042 
   C  14    4.0333     2.0356     3.3811     1.3417     2.7002     0.7670 
   C  15    3.3714     2.6833     2.6750     2.0625     2.0490     1.3501 
   C  16    1.3587     5.4196     0.8000     4.8487     1.3360     4.1062 
   C  17    5.4324     1.3287     4.8426     0.7750     4.1209     1.3371 
   C  18    2.0668     4.8539     1.3687     4.3438     1.5625     3.5784 
   C  19    4.8467     2.0446     4.3176     1.3514     3.5742     1.5500 
   C  20    2.3181     4.1184     1.5442     3.5832     1.3380     2.8236 
   C  21    4.1095     2.3092     3.5552     1.5494     2.8172     1.3329 

              F   7      F   8      F   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   F   7    0.0000 
   F   8    1.1120     0.0000 
   F   9    1.4852     0.7292     0.0000 
   O  10    3.3738     3.1229     2.4158     0.0000 
   O  11    7.3776     7.0985     6.3729     4.0167     0.0000 
   O  12    6.7418     6.6540     5.9559     3.5419     1.3293     0.0000 
   C  13    2.6625     2.5904     1.9485     0.7913     4.7205     4.1081 
   C  14    4.7170     4.4508     3.7316     1.3500     2.6667     2.3071 
   C  15    4.0167     3.8656     3.1708     0.7733     3.3728     2.7884 
   C  16    1.5579     2.1340     1.8885     2.3353     6.1417     5.3585 
   C  17    6.1549     5.7426     5.0136     2.8010     1.5350     2.0344 
   C  18    2.3281     2.8300     2.4620     2.0871     5.5978     4.7207 
   C  19    5.5919     5.0913     4.3662     2.3319     2.3175     2.6765 
   C  20    2.7777     3.0084     2.4772     1.3758     4.8528     4.0377 
   C  21    4.8446     4.4012     3.6723     1.5566     2.7770     2.7759 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.0748     0.0000 
   C  15    1.3542     0.7876     0.0000 
   C  16    1.5442     3.5635     2.7921     0.0000 
   C  17    3.5749     1.5494     2.3371     5.0949     0.0000 
   C  18    1.3707     3.1342     2.3467     0.7703     4.6837     0.0000 
   C  19    3.1232     1.3473     2.0649     4.6671     0.7825     4.3550 
   C  20    0.8000     2.3604     1.5729     1.3208     3.9098     0.7739 
   C  21    2.3479     0.7750     1.3521     3.8918     1.3417     3.5904 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    3.5908     0.0000 
   C  21    0.7753     2.8318     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
   F   7    0.0000000000
   F   8    0.0000000000
   F   9    0.0000000000
   O  10    0.0000000000
   O  11    0.0000000000
   O  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
   C  19    0.0000000000
   C  20    0.0000000000
   C  21    0.0000000000


BOND ANGLES
   3    1    7  Car   C3    F    120.508
   3    1    8  Car   C3    F    147.547
   3    1    9  Car   C3    F     91.380
   7    1    8    F   C3    F     91.945
   7    1    9    F   C3    F    148.113
   8    1    9    F   C3    F     56.167
   4    2   11  Car   B2   O3    120.427
   4    2   12  Car   B2   O3    119.943
  11    2   12   O3   B2   O3    119.630
   1    3    5   C3  Car  Car    121.834
   1    3   16   C3  Car  Car    119.326
   5    3   16  Car  Car  Car    118.840
   2    4    6   B2  Car  Car    120.730
   2    4   17   B2  Car  Car    119.943
   6    4   17  Car  Car  Car    119.326
   3    5   13  Car  Car  Car    122.474
   4    6   14  Car  Car  Car    121.044
  13   10   15  Car   O3   C3    119.893
   5   13   10  Car  Car   O3    121.642
  10   13   20   O3  Car  Car    119.672
   5   13   20  Car  Car  Car    118.686
   6   14   15  Car  Car   C3    120.547
   6   14   21  Car  Car  Car    119.630
  15   14   21   C3  Car  Car    119.823
  10   15   14   O3   C3  Car    119.742
   3   16   18  Car  Car  Car    121.284
   4   17   19  Car  Car  Car    120.386
  16   18   20  Car  Car  Car    117.594
  17   19   21  Car  Car  Car    118.918
  13   20   18  Car  Car  Car    121.122
  14   21   19  Car  Car  Car    120.696


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