Sign In Join Free

Products Information

4-Amino-2,2-difluoro-1,3-benzodioxole
4-Amino-2,2-difluoro-1,3-benzodioxole ID: API-28690
CAS:106876-54-4
Supplier:APIchem

Get a quote


SMILES:FC1(F)Oc2c(O1)cccc2N	ChemMol.com
FORMULA: C7H5F2NO2
MASS: 173.1169
EXACT MASS: 173.0288348
INTERATOMIC DISTANCES

              F   1      F   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.1756     0.0000 
   O   3    1.9694     1.4094     0.0000 
   O   4    1.4094     1.9694     1.6094     0.0000 
   N   5    4.1192     3.5022     2.1710     3.3393     0.0000 
   C   6    2.5795     2.3405     0.9941     1.6117     1.7320     0.0000 
   C   7    2.3405     2.5795     1.6117     0.9941     2.6457     1.0000 
   C   8    3.5767     3.2313     1.8228     2.5576     1.0000     1.0000 
   C   9    1.0000     1.0000     0.9940     0.9940     3.1210     1.6095 
   C  10    3.2313     3.5767     2.5576     1.8228     3.0000     1.7320 
   C  11    4.2137     4.0718     2.6956     2.9792     1.7320     1.7320 
   C  12    4.0718     4.2137     2.9792     2.6956     2.6457     2.0000 
   H  13    3.3670     3.8918     3.0271     1.9872     3.6200     2.2901 
   H  14    4.8151     4.6132     3.2152     3.5979     1.8396     2.2900 
   H  15    4.6132     4.8151     3.5979     3.2152     3.1407     2.6199 
   H  16    4.7327     4.1191     2.7901     3.9013     0.6200     2.2900 
   H  17    3.9389     3.1755     1.9729     3.3657     0.6201     1.8397 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.6095     2.5962     0.0000 
   C  10    1.0000     2.0000     2.5962     0.0000 
   C  11    2.0000     1.0000     3.3000     1.7320     0.0000 
   C  12    1.7320     1.7320     3.3000     1.0000     1.0000     0.0000 
   H  13    1.4158     2.6200     2.8922     0.6200     2.2901     1.4158 
   H  14    2.6199     1.4157     3.8842     2.2900     0.6200     1.4158 
   H  15    2.2900     2.2900     3.8842     1.4157     1.4158     0.6200 
   H  16    3.1407     1.4158     3.7333     3.3533     1.8397     2.8292 
   H  17    2.8292     1.4158     2.9651     3.3533     2.2901     3.1408 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    1.6199     1.6200     0.0000 
   H  16    3.9665     1.7320     3.2380     0.0000 
   H  17    3.9665     2.4522     3.6739     1.0739     0.0000 



ATOMIC CHARGES
   F   1   -0.1251803739
   F   2   -0.1251803739
   O   3   -0.3935606779
   O   4   -0.3953875146
   N   5   -0.3550443308
   C   6    0.1931224225
   C   7    0.1745021000
   C   8    0.0708754007
   C   9    0.5892002340
   C  10   -0.0158056654
   C  11   -0.0372334632
   C  12   -0.0563286547
   H  13    0.0655276252
   H  14    0.0637085085
   H  15    0.0619307472
   H  16    0.1424270081
   H  17    0.1424270081


BOND ANGLES
   6    3    9  Car   O3   C3    108.103
   7    4    9  Car   O3   C3    108.103
   8    5   16  Car  Npl   HC    120.002
   8    5   17  Car  Npl   HC    119.997
  16    5   17   HC  Npl   HC    120.001
   3    6    7   O3  Car  Car    107.848
   3    6    8   O3  Car  Car    132.151
   7    6    8  Car  Car  Car    120.001
   4    7    6   O3  Car  Car    107.848
   4    7   10   O3  Car  Car    132.151
   6    7   10  Car  Car  Car    120.001
   5    8    6  Npl  Car  Car    120.001
   5    8   11  Npl  Car  Car    120.001
   6    8   11  Car  Car  Car    119.999
   1    9    2    F   C3    F     72.003
   1    9    3    F   C3   O3    161.952
   1    9    4    F   C3   O3     89.950
   2    9    3    F   C3   O3     89.950
   2    9    4    F   C3   O3    161.952
   3    9    4   O3   C3   O3    108.098
   7   10   12  Car  Car  Car    119.999
   7   10   13  Car  Car   HC    120.001
  12   10   13  Car  Car   HC    120.001
   8   11   12  Car  Car  Car    120.001
   8   11   14  Car  Car   HC    119.998
  12   11   14  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   15  Car  Car   HC    119.998
  11   12   15  Car  Car   HC    120.002


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