Sign In Join Free

Products Information

1-nitro-2-(trifluoromethoxy)benzene
1-nitro-2-(trifluoromethoxy)benzene ID: AN-867
CAS:1644-88-8
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:FC(F)(F)Oc1c([N+](=O)[O-])cccc1	12513085
FORMULA: C7H4F3NO3
MASS: 207.1068
EXACT MASS: 207.0143277
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    5.0000     4.1231     4.1231     3.0000     0.0000 
   O   6    3.6055     2.5036     3.1196     1.7321     1.7320     0.0000 
   N   7    4.0000     3.1623     3.1623     2.0000     1.0000     1.0000 
   C   8    2.6457     2.3941     1.5060     1.0000     2.6458     2.0000 
   C   9    3.6056     3.1196     2.5036     1.7321     1.7320     1.7320 
   C  10    2.6457     2.9093     1.2393     1.7320     3.4641     3.0000 
   C  11    4.3589     4.0576     3.0881     2.6458     2.0000     2.6457 
   C  12    3.6055     3.8982     2.1918     2.6457     3.6055     3.6056 
   C  13    4.3589     4.3813     2.9671     3.0000     3.0000     3.4641 
   C  14    1.0000     1.0000     1.0000     1.0000     4.0000     2.6458 
   H  15    2.2146     2.7583     0.8248     1.8396     4.0130     3.3533 
   H  16    4.9340     4.5352     3.6933     3.1408     1.7732     2.8292 
   H  17    3.8242     4.3028     2.4443     3.1407     4.2100     4.2100 
   H  18    4.9340     4.9994     3.5291     3.6200     3.3533     4.0131 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     1.0001     0.0000 
   C  10    2.6458     1.0000     1.7321     0.0000 
   C  11    1.7320     1.7321     1.0000     2.0000     0.0000 
   C  12    3.0000     1.7320     2.0000     1.0000     1.7321     0.0000 
   C  13    2.6458     2.0000     1.7321     1.7320     1.0001     1.0000 
   C  14    3.0000     1.7320     2.6458     2.0000     3.4641     3.0000 
   H  15    3.1408     1.4157     2.2901     0.6200     2.6200     1.4158 
   H  16    1.8397     2.2901     1.4158     2.6200     0.6200     2.2901 
   H  17    3.6200     2.2900     2.6200     1.4158     2.2901     0.6200 
   H  18    3.1408     2.6200     2.2901     2.2901     1.4158     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.6055     0.0000 
   H  15    2.2900     1.7732     0.0000 
   H  16    1.4158     4.0130     3.2400     0.0000 
   H  17    1.4157     3.3533     1.6200     2.8059     0.0000 
   H  18    0.6200     4.2100     2.8059     1.6200     1.6199     0.0000 




ATOMIC CHARGES
   F   1   -0.1328089142
   F   2   -0.1328089142
   F   3   -0.1328089142
   O   4   -0.3988214359
   O   5   -0.5759403751
   O   6    0.0415651094
   N   7    0.0834188815
   C   8    0.2065481645
   C   9    0.3144988088
   C  10   -0.0128387788
   C  11    0.0194046579
   C  12   -0.0578699362
   C  13   -0.0551099783
   C  14    0.5754505251
   H  15    0.0656294112
   H  16    0.0686453695
   H  17    0.0618761752
   H  18    0.0619701439


BOND ANGLES
   8    4   14  Car   O3   C3    120.001
   5    7    6   O-  Ntr   O2    120.001
   5    7    9   O-  Ntr  Car    119.999
   6    7    9   O2  Ntr  Car    120.001
   4    8    9   O3  Car  Car    119.998
   4    8   10   O3  Car  Car    120.001
   9    8   10  Car  Car  Car    120.001
   7    9    8  Ntr  Car  Car    120.001
   7    9   11  Ntr  Car  Car    120.001
   8    9   11  Car  Car  Car    119.998
   8   10   12  Car  Car  Car    120.001
   8   10   15  Car  Car   HC    119.998
  12   10   15  Car  Car   HC    120.002
   9   11   13  Car  Car  Car    119.998
   9   11   16  Car  Car   HC    120.002
  13   11   16  Car  Car   HC    120.000
  10   12   13  Car  Car  Car    120.001
  10   12   17  Car  Car   HC    120.002
  13   12   17  Car  Car   HC    119.998
  11   13   12  Car  Car  Car    120.001
  11   13   18  Car  Car   HC    119.998
  12   13   18  Car  Car   HC    120.001
   1   14    2    F   C3    F     90.000
   1   14    3    F   C3    F     90.000
   1   14    4    F   C3   O3    179.974
   2   14    3    F   C3    F    179.974
   2   14    4    F   C3   O3     90.000
   3   14    4    F   C3   O3     90.000


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