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2,5-bis(trifluoromethyl)phenol
2,5-bis(trifluoromethyl)phenol ID: AN-47603
CAS:779-88-4
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1c(O)cc(cc1)C(F)(F)F	3668378
FORMULA: C8H4F6O
MASS: 230.1072
EXACT MASS: 230.0166341
INTERATOMIC DISTANCES

              F   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   F   4    6.0000     5.0990     5.0990     0.0000 
   F   5    5.0990     4.0000     4.4721     1.4142     0.0000 
   F   6    5.0990     4.4721     4.0000     1.4142     2.0000     0.0000 
   O   7    2.6458     2.9094     1.2393     4.3589     4.0576     3.0880 
   C   8    2.0000     1.4142     1.4142     4.0000     3.1623     3.1623 
   C   9    4.0000     3.1623     3.1623     2.0000     1.4142     1.4142 
   C  10    2.6457     2.3942     1.5060     3.6055     3.1196     2.5036 
   C  11    3.6055     3.1196     2.5036     2.6457     2.3942     1.5060 
   C  12    2.6457     1.5060     2.3942     3.6055     2.5036     3.1196 
   C  13    3.6055     2.5036     3.1196     2.6457     1.5060     2.3942 
   C  14    1.0000     1.0000     1.0000     5.0000     4.1231     4.1231 
   C  15    5.0000     4.1231     4.1231     1.0000     1.0000     1.0000 
   H  16    4.0601     3.6974     2.8388     2.6009     2.6815     1.2564 
   H  17    2.6009     1.2564     2.6815     4.0601     2.8388     3.6974 
   H  18    4.0601     2.8388     3.6974     2.6009     1.2564     2.6815 
   H  19    3.2380     3.5217     1.8239     4.3318     4.2335     2.9743 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.6458     2.0000     0.0000 
   C  10    1.0001     1.0000     1.7320     0.0000 
   C  11    1.7321     1.7320     1.0000     1.0000     0.0000 
   C  12    2.6458     1.0000     1.7320     1.7320     2.0000     0.0000 
   C  13    3.0000     1.7320     1.0000     2.0000     1.7320     1.0000 
   C  14    2.0000     1.0000     3.0000     1.7320     2.6457     1.7320 
   C  15    3.4641     3.0000     1.0000     2.6457     1.7320     2.6457 
   H  16    1.8397     2.2901     1.4158     1.4158     0.6201     2.6200 
   H  17    3.1409     1.4158     2.2901     2.2901     2.6200     0.6201 
   H  18    3.6201     2.2901     1.4158     2.6200     2.2901     1.4158 
   H  19    0.6200     2.2901     2.8292     1.4158     1.8397     3.1408 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    1.7320     4.0000     0.0000 
   H  16    2.2901     3.1408     1.8397     0.0000 
   H  17    1.4158     1.8397     3.1408     3.2401     0.0000 
   H  18    0.6201     3.1408     1.8397     2.8060     1.6200     0.0000 
   H  19    3.3533     2.6200     3.5192     1.7320     3.6740     3.9666 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   F   1   -0.1657636477
   F   2   -0.1657636477
   F   3   -0.1657636477
   F   4   -0.1659009586
   F   5   -0.1659009586
   F   6   -0.1659009586
   O   7   -0.5061919043
   C   8    0.0960999909
   C   9    0.0582749173
   C  10    0.1290396420
   C  11   -0.0079910145
   C  12   -0.0460403926
   C  13   -0.0493585034
   C  14    0.4207679333
   C  15    0.4175341614
   H  16    0.0659584961
   H  17    0.0624319562
   H  18    0.0623185738
   H  19    0.2921499627


BOND ANGLES
  10    7   19  Car   O3   HO    120.000
  10    8   12  Car  Car  Car    119.999
  10    8   14  Car  Car   C3    120.001
  12    8   14  Car  Car   C3    120.001
  11    9   13  Car  Car  Car    119.999
  11    9   15  Car  Car   C3    120.001
  13    9   15  Car  Car   C3    120.001
   7   10    8   O3  Car  Car    120.001
   7   10   11   O3  Car  Car    119.998
   8   10   11  Car  Car  Car    120.001
   9   11   10  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    120.002
  10   11   16  Car  Car   HC    119.997
   8   12   13  Car  Car  Car    120.001
   8   12   17  Car  Car   HC    120.002
  13   12   17  Car  Car   HC    119.997
   9   13   12  Car  Car  Car    120.001
   9   13   18  Car  Car   HC    120.002
  12   13   18  Car  Car   HC    119.997
   1   14    2    F   C3    F     90.000
   1   14    3    F   C3    F     90.000
   1   14    8    F   C3  Car    179.974
   2   14    3    F   C3    F    179.974
   2   14    8    F   C3  Car     90.000
   3   14    8    F   C3  Car     90.000
   4   15    5    F   C3    F     90.000
   4   15    6    F   C3    F     90.000
   4   15    9    F   C3  Car    179.974
   5   15    6    F   C3    F    179.974
   5   15    9    F   C3  Car     90.000
   6   15    9    F   C3  Car     90.000


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