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2-amino-3-(trifluoromethoxy)benzoic acid
2-amino-3-(trifluoromethoxy)benzoic acid ID: AN-27860
CAS:561304-41-4
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)Oc1c(N)c(ccc1)C(=O)O	11746172
FORMULA: C8H6F3NO3
MASS: 221.1333
EXACT MASS: 221.0299777
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    2.0000     1.4142     1.4142     0.0000 
   O   5    6.0828     5.7617     4.7754     4.3590     0.0000 
   O   6    5.5677     4.8715     4.5020     3.6055     1.7321     0.0000 
   N   7    4.0000     3.1623     3.1623     2.0000     3.0000     1.7320 
   C   8    3.6055     3.1196     2.5036     1.7321     2.6458     2.0000 
   C   9    2.6458     2.3942     1.5060     1.0001     3.4641     2.9999 
   C  10    4.3589     4.0576     3.0880     2.6458     1.7321     1.7320 
   C  11    2.6458     2.9093     1.2394     1.7321     3.6055     3.6055 
   C  12    4.3589     4.3813     2.9671     3.0000     2.0000     2.6457 
   C  13    3.6055     3.8982     2.1918     2.6458     3.0000     3.4641 
   C  14    5.2915     4.8439     4.0664     3.4641     1.0001     1.0000 
   C  15    1.0000     1.0000     1.0000     1.0000     5.1962     4.5826 
   H  16    2.2146     2.7583     0.8248     1.8397     4.2101     4.2100 
   H  17    4.9340     4.9995     3.5291     3.6201     1.7732     2.8292 
   H  18    3.8242     4.3028     2.4443     3.1408     3.3533     4.0130 
   H  19    3.7288     2.7295     3.0981     1.7732     3.6201     2.2901 
   H  20    4.6200     3.7556     3.7556     2.6200     2.7431     1.2347 
   H  21    6.6486     6.2578     5.3636     4.8708     0.6200     1.8397 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7320     1.0000     0.0000 
   C  10    1.7320     1.0000     1.7320     0.0000 
   C  11    2.6457     1.7320     1.0000     2.0000     0.0000 
   C  12    2.6457     1.7320     2.0000     1.0000     1.7320     0.0000 
   C  13    3.0000     2.0000     1.7320     1.7320     1.0000     1.0000 
   C  14    2.0000     1.7320     2.6457     1.0000     2.9999     1.7320 
   C  15    3.0000     2.6458     1.7321     3.4641     2.0000     3.6055 
   H  16    3.1408     2.2901     1.4158     2.6200     0.6201     2.2901 
   H  17    3.1408     2.2901     2.6200     1.4158     2.2901     0.6201 
   H  18    3.6200     2.6200     2.2901     2.2901     1.4158     1.4158 
   H  19    0.6201     1.4158     1.8397     2.2901     2.8292     3.1408 
   H  20    0.6200     1.4158     2.2900     1.8397     3.1407     2.8292 
   H  21    3.3533     3.1408     4.0130     2.2901     4.2100     2.6200 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.6457     0.0000 
   C  15    3.0000     4.3589     0.0000 
   H  16    1.4158     3.6200     1.7732     0.0000 
   H  17    1.4158     1.8397     4.2101     2.8060     0.0000 
   H  18    0.6200     3.1407     3.3533     1.6200     1.6200     0.0000 
   H  19    3.3533     2.6200     2.7430     3.2380     3.6740     3.9665 
   H  20    3.3533     1.7732     3.6200     3.6739     3.2380     3.9665 
   H  21    3.6200     1.4158     5.7415     4.8185     2.3715     3.9665 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    1.0739     0.0000 
   H  21    3.9666     3.0000     0.0000 



ATOMIC CHARGES
   F   1   -0.1328103929
   F   2   -0.1328103929
   F   3   -0.1328103929
   O   4   -0.4038443013
   O   5   -0.4770817279
   O   6   -0.2450618532
   N   7   -0.3545046718
   C   8    0.0812507322
   C   9    0.1513197011
   C  10    0.0829575361
   C  11   -0.0177427567
   C  12   -0.0457518834
   C  13   -0.0574066888
   C  14    0.3387119207
   C  15    0.5753027719
   H  16    0.0654660838
   H  17    0.0626257023
   H  18    0.0618927264
   H  19    0.1424444878
   H  20    0.1424444878
   H  21    0.2954089118


BOND ANGLES
   9    4   15  Car   O3   C3    120.001
  14    5   21   C2   O3   HO    120.000
   8    7   19  Car  Npl   HC    119.997
   8    7   20  Car  Npl   HC    120.002
  19    7   20   HC  Npl   HC    120.001
   7    8    9  Npl  Car  Car    120.001
   7    8   10  Npl  Car  Car    120.001
   9    8   10  Car  Car  Car    119.999
   4    9    8   O3  Car  Car    120.001
   4    9   11   O3  Car  Car    119.998
   8    9   11  Car  Car  Car    120.001
   8   10   12  Car  Car  Car    120.001
   8   10   14  Car  Car   C2    119.999
  12   10   14  Car  Car   C2    120.001
   9   11   13  Car  Car  Car    120.001
   9   11   16  Car  Car   HC    119.997
  13   11   16  Car  Car   HC    120.002
  10   12   13  Car  Car  Car    120.001
  10   12   17  Car  Car   HC    119.997
  13   12   17  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   18  Car  Car   HC    120.001
  12   13   18  Car  Car   HC    120.001
   5   14    6   O3   C2   O2    119.998
   5   14   10   O3   C2  Car    120.001
   6   14   10   O2   C2  Car    120.001
   1   15    2    F   C3    F     90.000
   1   15    3    F   C3    F     90.000
   1   15    4    F   C3   O3    179.974
   2   15    3    F   C3    F    179.974
   2   15    4    F   C3   O3     90.000
   3   15    4    F   C3   O3     90.000


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