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2-(4-Trifluoromethylthiobenzoxy)-5-nitrotoluene
2-(4-Trifluoromethylthiobenzoxy)-5-nitrotoluene ID: API-28740
CAS:106310-21-8
Supplier:APIchem

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SMILES:[N+](=O)(c1cc(c(cc1)c1ccc(SC(F)(F)F)cc1)C)[O-]	ChemMol.com
FORMULA: C14H10F3NO2S
MASS: 313.2949
EXACT MASS: 313.0384342
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    5.6594     0.0000 
   C   3    0.7504     4.9144     0.0000 
   C   4    2.2512     3.4315     1.5008     0.0000 
   C   5    1.9849     3.9616     1.2993     0.7504     0.0000 
   C   6    1.2921     4.6799     0.7417     1.3000     0.7546     0.0000 
   O   7    0.7504     6.1351     1.3000     2.7060     2.2512     1.4967 
   C   8    1.9857     3.7475     1.3000     0.7500     1.2993     1.4967 
   S   9    5.2442     0.7463     4.4938     2.9930     3.4288     4.1714 
   O  10    0.7500     5.9988     1.2993     2.7052     2.5986     1.9766 
   C  11    3.0017     2.6975     2.2512     0.7504     1.3000     1.9873 
   C  12    1.3000     4.4980     0.7504     1.2993     1.5000     1.2921 
   C  13    3.4352     2.2504     2.7020     1.2958     1.9816     2.5958 
   C  14    3.4289     2.6000     2.6962     1.2931     1.4900     2.2446 
   F  15    6.0874     0.6775     5.3543     3.9078     4.4951     5.1883 
   F  16    5.5168     0.7850     4.7934     3.3820     4.0125     4.6772 
   F  17    6.4466     0.7876     5.7019     4.2188     4.7386     5.4622 
   C  18    4.4938     1.3000     3.7434     2.2425     2.6952     3.4315 
   C  19    4.1746     1.5000     3.4352     1.9816     2.5958     3.2684 
   C  20    4.1647     1.9875     3.4258     1.9740     2.2368     2.9914 
   C  21    2.5965     3.8917     1.9831     1.3014     0.7500     1.3044 

              O   7      C   8      S   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.6000     0.0000 
   S   9    5.6561     3.4317     0.0000 
   O  10    1.2993     2.2512     5.6576     0.0000 
   C  11    3.4392     1.2993     2.2425     3.4384     0.0000 
   C  12    1.9857     0.7504     4.1706     1.5008     1.9849     0.0000 
   C  13    3.9673     1.4972     1.9827     3.7484     0.7468     2.2476 
   C  14    3.7413     1.9804     1.9865     3.9617     0.7501     2.5923 
   F  15    6.6093     4.1271     1.4238     6.3645     3.2033     4.8715 
   F  16    6.0654     3.5418     1.3799     5.7645     2.7125     4.2793 
   F  17    6.9214     4.5275     1.3856     6.7783     3.4828     5.2777 
   C  18    4.9112     2.6991     0.7504     4.9130     1.4921     3.4317 
   C  19    4.6829     2.2476     1.2988     4.4989     1.2958     2.9980 
   C  20    4.4880     2.5902     1.3042     4.6738     1.2910     3.2601 
   C  21    2.7022     1.9859     3.2638     3.2679     1.5045     2.2500 

              C  13      C  14      F  15      F  16      F  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.3035     0.0000 
   F  15    2.6527     3.2040     0.0000 
   F  16    2.0983     2.8297     0.6366     0.0000 
   F  17    3.0309     3.3468     0.6418     1.2243     0.0000 
   C  18    1.2988     1.3000     1.9160     1.6182     2.0547     0.0000 
   C  19    0.7504     1.5080     1.9267     1.4168     2.2810     0.7542 
   C  20    1.5001     0.7468     2.6363     2.3700     2.6885     0.7520 
   C  21    2.2512     1.2917     4.4910     4.0884     4.6347     2.5917 

              C  19      C  20      C  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.3056     0.0000 
   C  21    2.7060     1.9735     0.0000 



ATOMIC CHARGES
   N   1    0.0809030609
   C   2    0.4476834514
   C   3    0.2897411701
   C   4   -0.0035553991
   C   5   -0.0157400039
   C   6    0.0710203238
   O   7   -0.5760074459
   C   8    0.0059931075
   S   9   -0.0144088342
   O  10    0.0414809227
   C  11   -0.0002661234
   C  12    0.0752476913
   C  13    0.0004952110
   C  14    0.0004952110
   F  15   -0.1599578084
   F  16   -0.1599578084
   F  17   -0.1599578084
   C  18    0.0327598707
   C  19    0.0063983260
   C  20    0.0063983260
   C  21    0.0312345593


BOND ANGLES
   3    1    7  Car  Ntr   O-    120.037
   3    1   10  Car  Ntr   O2    119.982
   7    1   10   O-  Ntr   O2    119.982
   9    2   15   S3   C3    F    179.554
   9    2   16   S3   C3    F    128.592
   9    2   17   S3   C3    F    129.162
  15    2   16    F   C3    F     50.962
  15    2   17    F   C3    F     51.284
  16    2   17    F   C3    F    102.246
   1    3    6  Ntr  Car  Car    119.982
   1    3   12  Ntr  Car  Car    120.037
   6    3   12  Car  Car  Car    119.982
   8    4   11  Car  Car  Car    119.982
   5    4    8  Car  Car  Car    119.982
   5    4   11  Car  Car  Car    120.037
   6    5   21  Car  Car   C3    120.207
   4    5    6  Car  Car  Car    119.491
   4    5   21  Car  Car   C3    120.302
   3    6    5  Car  Car  Car    120.528
   4    8   12  Car  Car  Car    119.982
   2    9   18   C3   S3  Car    120.589
   4   11   13  Car  Car  Car    119.876
   4   11   14  Car  Car  Car    119.027
  13   11   14  Car  Car  Car    121.098
   3   12    8  Car  Car  Car    120.037
  11   13   19  Car  Car  Car    119.876
  11   14   20  Car  Car  Car    119.188
   9   18   20   S3  Car  Car    120.474
   9   18   19   S3  Car  Car    119.351
  19   18   20  Car  Car  Car    120.175
  13   19   18  Car  Car  Car    119.351
  14   20   18  Car  Car  Car    120.313


TORSION ANGLES
  15    2    9   18      0.026
  16    2    9   18      0.026
  17    2    9   18    179.974
   6    3    1    7      0.026
   6    3    1   10    179.974
  12    3    1    7    179.974
  12    3    1   10      0.026
  11    4    8   12    179.974
   5    4    8   12      0.026
  21    5    6    3    179.974
   4    5    6    3      0.026
   5    6    3    1    179.974
   5    6    3   12      0.026
   4    8   12    3      0.026
   2    9   18   20    179.974
   2    9   18   19      0.026
  13   11    4    8      0.026
  13   11    4    5    179.974
  14   11    4    8    179.974
  14   11    4    5      0.026
   8   12    3    1    179.974
   8   12    3    6      0.026
  19   13   11    4    179.974
  19   13   11   14      0.026
  20   14   11    4    179.974
  20   14   11   13      0.026
   9   18   20   14    179.974
  19   18   20   14      0.026
  18   19   13   11      0.026
  18   20   14   11      0.026
   6    5    4    8      0.026
   6    5    4   11    179.974
  21    5    4    8    179.974
  21    5    4   11      0.026
  13   19   18    9    179.974
  13   19   18   20      0.026