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3,5-bis(trifluoromethyl)benzoyl chloride
3,5-bis(trifluoromethyl)benzoyl chloride ID: AN-47619
CAS:785-56-8
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F	101856
FORMULA: C9H3ClF6O
MASS: 276.5629
EXACT MASS: 275.9776617
INTERATOMIC DISTANCES

             Cl   1      F   2      F   3      F   4      F   5      F   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    5.2915     0.0000 
   F   3    4.0664     1.4142     0.0000 
   F   4    4.8439     1.4142     2.0000     0.0000 
   F   5    4.3589     5.1962     5.0196     3.8476     0.0000 
   F   6    2.9671     5.0196     4.4641     3.8730     1.4142     0.0000 
   F   7    4.3813     3.8476     3.8730     2.4641     1.4142     2.0000 
   O   8    1.7321     4.3589     2.9671     4.3814     5.2915     4.0665 
   C   9    3.4641     2.0000     1.4142     1.4142     3.6056     3.1196 
   C  10    3.0000     3.6056     3.1197     2.5036     2.0000     1.4142 
   C  11    3.6056     2.6458     2.3942     1.5060     2.6457     2.3941 
   C  12    1.7320     3.6055     2.5036     3.1196     3.6055     2.5036 
   C  13    2.6457     2.6457     1.5060     2.3942     4.0000     3.1623 
   C  14    2.0000     4.0000     3.1623     3.1623     2.6458     1.5060 
   C  15    4.3589     1.0000     1.0000     1.0000     4.3589     4.0576 
   C  16    3.6055     4.3589     4.0576     3.0880     1.0000     1.0000 
   C  17    1.0000     4.3589     3.0880     4.0576     4.3589     3.0880 
   H  18    4.2100     2.6009     2.6815     1.2564     2.6008     2.6815 
   H  19    2.8292     2.6008     1.2564     2.6814     4.6200     3.7556 
   H  20    1.7732     4.6200     3.7556     3.7556     2.6009     1.2564 

              F   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   F   7    0.0000 
   O   8    4.8440     0.0000 
   C   9    2.5036     3.0000     0.0000 
   C  10    1.4142     3.4642     1.7321     0.0000 
   C  11    1.5060     3.6056     1.0001     1.0000     0.0000 
   C  12    3.1196     1.7321     1.7320     1.7321     2.0000     0.0000 
   C  13    3.1623     2.0000     1.0000     2.0000     1.7321     1.0000 
   C  14    2.3942     2.6458     2.0000     1.0001     1.7321     1.0000 
   C  15    3.0881     3.6056     1.0000     2.6458     1.7321     2.6457 
   C  16    1.0000     4.3590     2.6458     1.0000     1.7320     2.6458 
   C  17    4.0576     1.0001     2.6457     2.6458     3.0000     1.0000 
   H  18    1.2564     4.2101     1.4158     1.4158     0.6200     2.6200 
   H  19    3.7556     1.7733     1.4157     2.6200     2.2901     1.4158 
   H  20    2.6815     2.8292     2.6200     1.4158     2.2901     1.4158 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7320     0.0000 
   C  15    1.7320     3.0000     0.0000 
   C  16    3.0000     1.7321     3.4641     0.0000 
   C  17    1.7320     1.7320     3.4641     3.4641     0.0000 
   H  18    2.2901     2.2901     1.8397     1.8397     3.6200     0.0000 
   H  19    0.6200     2.2900     1.8396     3.6200     1.8397     2.8059 
   H  20    2.2901     0.6200     3.6200     1.8397     1.8396     2.8059 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0382816984
   F   2   -0.1659022921
   F   3   -0.1659022921
   F   4   -0.1659022921
   F   5   -0.1659022921
   F   6   -0.1659022921
   F   7   -0.1659022921
   O   8   -0.2739815559
   C   9    0.0560386660
   C  10    0.0560386660
   C  11   -0.0384426190
   C  12    0.0346164213
   C  13   -0.0383845602
   C  14   -0.0383845602
   C  15    0.4174523940
   C  16    0.4174523940
   C  17    0.2523678418
   H  18    0.0628515369
   H  19    0.0630354131
   H  20    0.0630354131


BOND ANGLES
  11    9   13  Car  Car  Car    120.001
  11    9   15  Car  Car   C3    119.998
  13    9   15  Car  Car   C3    120.001
  11   10   14  Car  Car  Car    119.998
  11   10   16  Car  Car   C3    120.001
  14   10   16  Car  Car   C3    120.001
   9   11   10  Car  Car  Car    119.998
   9   11   18  Car  Car   HC    120.000
  10   11   18  Car  Car   HC    120.002
  13   12   14  Car  Car  Car    120.001
  13   12   17  Car  Car   C2    120.001
  14   12   17  Car  Car   C2    119.999
   9   13   12  Car  Car  Car    120.001
   9   13   19  Car  Car   HC    119.998
  12   13   19  Car  Car   HC    120.002
  10   14   12  Car  Car  Car    120.001
  10   14   20  Car  Car   HC    119.998
  12   14   20  Car  Car   HC    120.001
   2   15    3    F   C3    F     90.000
   2   15    4    F   C3    F     90.000
   2   15    9    F   C3  Car    179.974
   3   15    4    F   C3    F    179.974
   3   15    9    F   C3  Car     90.000
   4   15    9    F   C3  Car     90.000
   5   16    6    F   C3    F     90.000
   5   16    7    F   C3    F     90.000
   5   16   10    F   C3  Car    179.974
   6   16    7    F   C3    F    179.974
   6   16   10    F   C3  Car     90.000
   7   16   10    F   C3  Car     90.000
   1   17    8   Cl   C2   O2    119.998
   1   17   12   Cl   C2  Car    120.001
   8   17   12   O2   C2  Car    120.001


TORSION ANGLES
  13    9   11   10      0.026
  13    9   11   18    179.974
  15    9   11   10    179.974
  15    9   11   18      0.026
  11    9   13   12      0.026
  11    9   13   19    179.974
  15    9   13   12    179.974
  15    9   13   19      0.026
  11    9   15    2    180.000
  11    9   15    3    179.974
  11    9   15    4      0.026
  13    9   15    2    180.000
  13    9   15    3      0.026
  13    9   15    4    179.974
  14   10   11    9      0.026
  14   10   11   18    179.974
  16   10   11    9    179.974
  16   10   11   18      0.026
  11   10   14   12      0.026
  11   10   14   20    179.974
  16   10   14   12    179.974
  16   10   14   20      0.026
  11   10   16    5    180.000
  11   10   16    6    179.974
  11   10   16    7      0.026
  14   10   16    5    180.000
  14   10   16    6      0.026
  14   10   16    7    179.974
  14   12   13    9      0.026
  14   12   13   19    179.974
  17   12   13    9    179.974
  17   12   13   19      0.026
  13   12   14   10      0.026
  13   12   14   20    179.974
  17   12   14   10    179.974
  17   12   14   20      0.026
  13   12   17    1    179.974
  13   12   17    8      0.026
  14   12   17    1      0.026
  14   12   17    8    179.974