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2-chloro-1-fluoro-4-(trifluoromethyl)benzene
2-chloro-1-fluoro-4-(trifluoromethyl)benzene ID: AN-12321
CAS:78068-85-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1cc(ccc1F)C(F)(F)F	157153
FORMULA: C7H3ClF4
MASS: 198.5453
EXACT MASS: 197.9859407
INTERATOMIC DISTANCES

             Cl   1      F   2      F   3      F   4      F   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    4.3589     0.0000 
   F   3    4.0576     1.4142     0.0000 
   F   4    3.0880     1.4142     2.0000     0.0000 
   F   5    2.0000     5.0000     4.1231     4.1231     0.0000 
   C   6    2.6457     2.0000     1.4142     1.4142     3.0000     0.0000 
   C   7    1.7320     2.6457     2.3942     1.5060     2.6457     1.0000 
   C   8    3.0000     2.6458     1.5060     2.3942     2.6458     1.0001 
   C   9    3.4641     1.0000     1.0000     1.0000     4.0000     1.0000 
   C  10    1.0000     3.6055     3.1196     2.5036     1.7320     1.7320 
   C  11    2.6458     3.6056     2.5036     3.1197     1.7321     1.7321 
   C  12    1.7320     4.0000     3.1623     3.1623     1.0000     2.0000 
   H  13    1.8397     2.6008     2.6814     1.2564     3.1407     1.4157 
   H  14    3.6200     2.6009     1.2564     2.6815     3.1408     1.4158 
   H  15    3.1408     4.0601     2.8388     3.6974     1.8397     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    1.0000     2.0000     2.6457     0.0000 
   C  11    2.0000     1.0000     2.6458     1.7321     0.0000 
   C  12    1.7320     1.7321     3.0000     1.0000     1.0001     0.0000 
   H  13    0.6200     2.2901     1.8396     1.4158     2.6200     2.2900 
   H  14    2.2901     0.6200     1.8397     2.6200     1.4158     2.2901 
   H  15    2.6200     1.4158     3.1408     2.2901     0.6200     1.4158 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6200     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0805634415
   F   2   -0.1659020460
   F   3   -0.1659020460
   F   4   -0.1659020460
   F   5   -0.2039612473
   C   6    0.0563591760
   C   7   -0.0289629960
   C   8   -0.0473184805
   C   9    0.4174665391
   C  10    0.0766085772
   C  11   -0.0244667868
   C  12    0.1416404046
   H  13    0.0638443784
   H  14    0.0623911283
   H  15    0.0646688865


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


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