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1-isothiocyanato-4-(trifluoromethyl)benzene
1-isothiocyanato-4-(trifluoromethyl)benzene ID: AN-49612
CAS:1645-65-4
Supplier:AN PharmaTech Co Ltd

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SMILES:S=C=Nc1ccc(cc1)C(F)(F)F	137134
FORMULA: C8H4F3NS
MASS: 203.1843
EXACT MASS: 203.0016548
INTERATOMIC DISTANCES

              S   1      F   2      F   3      F   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   F   2    6.2450     0.0000 
   F   3    5.6977     1.4142     0.0000 
   F   4    5.0533     1.4142     2.0000     0.0000 
   N   5    2.0000     5.0000     4.1231     4.1231     0.0000 
   C   6    4.3589     2.0000     1.4142     1.4142     3.0000     0.0000 
   C   7    3.6055     2.6457     2.3942     1.5060     2.6457     1.0000 
   C   8    4.3589     2.6458     1.5060     2.3942     2.6458     1.0001 
   C   9    5.2915     1.0000     1.0000     1.0000     4.0000     1.0000 
   C  10    2.6457     3.6055     3.1196     2.5036     1.7320     1.7320 
   C  11    3.6056     3.6056     2.5036     3.1197     1.7321     1.7321 
   C  12    2.6457     4.0000     3.1623     3.1623     1.0000     2.0000 
   C  13    1.0000     5.5678     4.8715     4.5020     1.0000     3.6055 
   H  14    3.8242     2.6008     2.6814     1.2564     3.1407     1.4157 
   H  15    4.9340     2.6009     1.2564     2.6815     3.1408     1.4158 
   H  16    2.2146     4.0601     3.6973     2.8387     1.8396     2.2900 
   H  17    3.8242     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 
   C  13    3.0000     3.4641     4.5826     2.0000     2.6458     1.7320 
   H  14    0.6200     2.2901     1.8396     1.4158     2.6200     2.2900 
   H  15    2.2901     0.6200     1.8397     2.6200     1.4158     2.2901 
   H  16    1.4158     2.6200     3.1407     0.6200     2.2901     1.4157 
   H  17    2.6200     1.4158     3.1408     2.2901     0.6200     1.4158 

              C  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   C  13    0.0000 
   H  14    3.3533     0.0000 
   H  15    4.0130     2.8059     0.0000 
   H  16    1.7732     1.6200     3.2400     0.0000 
   H  17    2.8292     3.2400     1.6200     2.8059     0.0000 



ATOMIC CHARGES
   S   1    0.0206654031
   F   2   -0.1659027134
   F   3   -0.1659027134
   F   4   -0.1659027134
   N   5   -0.1973714976
   C   6    0.0549390169
   C   7   -0.0480907383
   C   8   -0.0480907383
   C   9    0.4174225594
   C  10   -0.0350156065
   C  11   -0.0350156065
   C  12    0.0742740964
   C  13    0.0414431800
   H  14    0.0623686447
   H  15    0.0623686447
   H  16    0.0639053911
   H  17    0.0639053911


BOND ANGLES
  12    5   13  Car   N2   C1    120.001
   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   14  Car  Car   HC    119.998
  10    7   14  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    119.998
   6    8   15  Car  Car   HC    120.000
  11    8   15  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
   7   10   12  Car  Car  Car    120.001
   7   10   16  Car  Car   HC    120.002
  12   10   16  Car  Car   HC    119.998
   8   11   12  Car  Car  Car    119.998
   8   11   17  Car  Car   HC    120.002
  12   11   17  Car  Car   HC    120.000
   5   12   10   N2  Car  Car    120.001
   5   12   11   N2  Car  Car    119.998
  10   12   11  Car  Car  Car    120.001
   1   13    5   S2   C1   N2    179.974


TORSION ANGLES
  13    5   12   10      0.026
  13    5   12   11    179.974
  12    5   13    1    180.000
   8    6    7   10      0.026
   8    6    7   14    179.974
   9    6    7   10    179.974
   9    6    7   14      0.026
   7    6    8   11      0.026
   7    6    8   15    179.974
   9    6    8   11    179.974
   9    6    8   15      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   12      0.026
   6    7   10   16    179.974
  14    7   10   12    179.974
  14    7   10   16      0.026
   6    8   11   12      0.026
   6    8   11   17    179.974
  15    8   11   12    179.974
  15    8   11   17      0.026
   7   10   12    5    179.974
   7   10   12   11      0.026
  16   10   12    5      0.026
  16   10   12   11    179.974
   8   11   12    5    179.974
   8   11   12   10      0.026
  17   11   12    5      0.026
  17   11   12   10    179.974