Sign In Join Free

Products Information

4-Bromo-2,6-difluoroanisole
4-Bromo-2,6-difluoroanisole ID: API-28755
CAS:104197-14-0
Supplier:APIchem

Get a quote


SMILES:Brc1cc(F)c(OC)c(F)c1	ChemMol.com
FORMULA: C7H5BrF2O
MASS: 223.0148
EXACT MASS: 221.9491832
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    3.4641     3.4641     0.0000 
   O   4    4.0000     2.0000     2.0000     0.0000 
   C   5    3.0000     1.7320     1.7321     1.0000     0.0000 
   C   6    2.6457     1.0000     2.6458     1.7320     1.0000     0.0000 
   C   7    2.6458     2.6458     1.0000     1.7321     1.0001     1.7321 
   C   8    1.7320     1.7320     3.0000     2.6457     1.7320     1.0000 
   C   9    1.7321     3.0000     1.7320     2.6458     1.7321     2.0000 
   C  10    1.0000     2.6457     2.6458     3.0000     2.0000     1.7320 
   C  11    4.5826     3.0000     1.7320     1.0001     1.7321     2.6458 
   H  12    1.8396     1.8397     3.6200     3.1407     2.2900     1.4158 
   H  13    1.8397     3.6200     1.8397     3.1408     2.2901     2.6200 
   H  14    4.1339     3.0634     1.1121     1.1767     1.5201     2.5121 
   H  15    5.0104     3.6200     1.8397     1.6200     2.2901     3.2380 
   H  16    5.0675     3.0634     2.3520     1.1766     2.1114     2.9083 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    2.0000     3.4641     3.0000     3.6056     0.0000 
   H  12    2.6200     0.6200     2.2901     1.4157     4.0130     0.0000 
   H  13    1.4158     2.2901     0.6200     1.4158     3.3533     2.8059 
   H  14    1.4956     3.1995     2.4825     3.1880     0.6200     3.7870 
   H  15    2.3716     4.0130     3.3533     4.0601     0.6200     4.5801 
   H  16    2.5558     3.8121     3.5505     4.0750     0.6200     4.3170 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.7824     0.0000 
   H  15    3.6200     0.8768     0.0000 
   H  16    3.9390     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0501086179
   F   2   -0.2015205602
   F   3   -0.2015205602
   O   4   -0.4895762860
   C   5    0.1903605797
   C   6    0.1686968115
   C   7    0.1686968115
   C   8   -0.0086467582
   C   9   -0.0086467582
   C  10    0.0235435169
   C  11    0.0790511011
   H  12    0.0658404577
   H  13    0.0658404577
   H  14    0.0659966015
   H  15    0.0659966015
   H  16    0.0659966015


BOND ANGLES
   5    4   11  Car   O3   C3    119.998
   4    5    6   O3  Car  Car    120.001
   4    5    7   O3  Car  Car    119.998
   6    5    7  Car  Car  Car    120.001
   2    6    5    F  Car  Car    119.999
   2    6    8    F  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   3    7    5    F  Car  Car    120.001
   3    7    9    F  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   6    8   10  Car  Car  Car    120.001
   6    8   12  Car  Car   HC    120.002
  10    8   12  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    119.998
   7    9   13  Car  Car   HC    120.002
  10    9   13  Car  Car   HC    120.000
   1   10    8   Br  Car  Car    120.001
   1   10    9   Br  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001
   4   11   14   O3   C3   HC     90.004
   4   11   15   O3   C3   HC    179.974
   4   11   16   O3   C3   HC     89.996
  14   11   15   HC   C3   HC     90.000
  14   11   16   HC   C3   HC    179.974
  15   11   16   HC   C3   HC     90.000


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