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4'-Trifluoromethyl-biphenyl-3-carboxylic acid
4'-Trifluoromethyl-biphenyl-3-carboxylic acid 
ID: BP-11309
CAS:199528-28-4
Supplier:BroadPharm

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SMILES:c1(cc(ccc1)C(=O)O)c1ccc(cc1)C(F)(F)F	
FORMULA: C14H9F3O2
MASS: 266.2153
EXACT MASS: 266.0554642
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    2.1650     1.2500     0.0000 
   C   4    2.5000     2.1650     1.2500     0.0000 
   C   5    2.1651     2.5000     2.1651     1.2501     0.0000 
   C   6    1.2501     2.1651     2.5000     2.1651     1.2500     0.0000 
   C   7    1.2500     2.1650     3.3072     3.7500     3.3072     2.1651 
   C   8    2.1651     3.3072     4.3301     4.5070     3.7500     2.5000 
   C   9    3.3072     4.3301     5.4486     5.7282     5.0000     3.7500 
   C  10    3.7500     4.5069     5.7282     6.2500     5.7282     4.5070 
   C  11    3.3072     3.7500     5.0000     5.7282     5.4486     4.3301 
   C  12    2.1650     2.5000     3.7500     4.5069     4.3301     3.3072 
   C  13    3.3071     2.1650     1.2500     2.1650     3.3072     3.7500 
   O  14    3.7500     2.5000     2.1651     3.3072     4.3302     4.5070 
   O  15    4.3301     3.3072     2.1650     2.4999     3.7500     4.5069 
   C  16    5.0000     5.7282     6.9597     7.5000     6.9597     5.7282 
   F  17    5.1539     6.0894     7.2599     7.6035     6.8770     5.6275 
   F  18    6.2500     6.9597     8.1968     8.7500     8.1968     6.9597 
   F  19    5.1539     5.6275     6.8770     7.6035     7.2599     6.0895 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2501     0.0000 
   C   9    2.1651     1.2500     0.0000 
   C  10    2.5000     2.1651     1.2501     0.0000 
   C  11    2.1650     2.5000     2.1651     1.2500     0.0000 
   C  12    1.2500     2.1651     2.5000     2.1650     1.2500     0.0000 
   C  13    4.3301     5.4486     6.4952     6.6144     5.7282     4.5069 
   O  14    4.5069     5.7283     6.6144     6.4952     5.4486     4.3301 
   O  15    5.4486     6.4952     7.6035     7.8062     6.9597     5.7282 
   C  16    3.7500     3.3072     2.1651     1.2500     2.1650     3.3072 
   F  17    3.9528     3.1295     1.8825     1.7678     2.9927     3.8995 
   F  18    5.0000     4.5070     3.3072     2.5000     3.3072     4.5069 
   F  19    3.9528     3.8996     2.9928     1.7678     1.8825     3.1295 

              C  13      O  14      O  15      C  16      F  17      F  18
              ------------------------------------------------------------------
   C  13    0.0000 
   O  14    1.2501     0.0000 
   O  15    1.2500     2.1651     0.0000 
   C  16    7.8062     7.6035     9.0139     0.0000 
   F  17    8.2409     8.2155     9.3928     1.2500     0.0000 
   F  18    9.0139     8.7500    10.2317     1.2500     1.7678     0.0000 
   F  19    7.5556     7.1593     8.7977     1.2500     2.5000     1.7678 

              F  19
              -----------
   F  19    0.0000 



ATOMIC CHARGES
   C   1    0.0002079122
   C   2    0.0065763912
   C   3    0.0797726411
   C   4    0.0065764026
   C   5    0.0002107507
   C   6    0.0000052699
   C   7   -0.0000104594
   C   8   -0.0000567736
   C   9    0.0038508526
   C  10    0.0714205202
   C  11    0.0038508526
   C  12   -0.0000567736
   C  13    0.3877521610
   O  14   -0.2405521950
   O  15   -0.2405521950
   C  16    0.4185779950
   F  17   -0.1658577842
   F  18   -0.1658577842
   F  19   -0.1658577842


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   2    1    7  Car  Car  Car    120.001
   6    1    7  Car  Car  Car    119.998
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   2    3   13  Car  Car  Cac    120.001
   4    3   13  Car  Car  Cac    119.999
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    119.998
   1    6    5  Car  Car  Car    119.998
   8    7   12  Car  Car  Car    120.001
   1    7    8  Car  Car  Car    119.998
   1    7   12  Car  Car  Car    120.001
   7    8    9  Car  Car  Car    119.998
   8    9   10  Car  Car  Car    119.998
   9   10   11  Car  Car  Car    120.001
   9   10   16  Car  Car   C3    119.998
  11   10   16  Car  Car   C3    120.001
  10   11   12  Car  Car  Car    120.001
   7   12   11  Car  Car  Car    120.001
  14   13   15 O.co2  Cac O.co2    119.998
   3   13   14  Car  Cac O.co2    120.001
   3   13   15  Car  Cac O.co2    120.001
  17   16   18    F   C3    F     90.000
  17   16   19    F   C3    F    179.974
  10   16   17  Car   C3    F     90.000
  18   16   19    F   C3    F     90.000
  10   16   18  Car   C3    F    179.974
  10   16   19  Car   C3    F     90.000


TORSION ANGLES
   6    1    2    3      0.026
   7    1    2    3    179.974
   1    2    3    4      0.026
   1    2    3   13    179.974
   2    3    4    5      0.026
  13    3    4    5    179.974
   3    4    5    6      0.026
   4    5    6    1      0.026
   2    1    6    5      0.026
   7    1    6    5    179.974
  12    7    8    9      0.026
   1    7    8    9    179.974
   7    8    9   10      0.026
   8    9   10   11      0.026
   8    9   10   16    179.974
   9   10   11   12      0.026
  16   10   11   12    179.974
  10   11   12    7      0.026
   8    7   12   11      0.026
   1    7   12   11    179.974
   2    1    7    8    179.974
   2    1    7   12      0.026
   6    1    7    8      0.026
   6    1    7   12    179.974
   2    3   13   14      0.026
   2    3   13   15    179.974
   4    3   13   14    179.974
   4    3   13   15      0.026
   9   10   16   17      0.026
   9   10   16   18    180.000
   9   10   16   19    179.974
  11   10   16   17    179.974
  11   10   16   18    180.000
  11   10   16   19      0.026