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4-Bromo-2,6-difluorobenzoic acid
4-Bromo-2,6-difluorobenzoic acid ID: API-25384
CAS:183065-68-1
Supplier:APIchem

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SMILES:Brc1cc(F)c(c(F)c1)C(=O)O	ChemMol.com
FORMULA: C7H3BrF2O2
MASS: 236.9983
EXACT MASS: 235.9284478
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      O   4      O   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    3.4641     0.0000 
   F   3    3.4641     3.4641     0.0000 
   O   4    4.5826     3.0000     1.7320     0.0000 
   O   5    4.5826     1.7320     3.0000     1.7321     0.0000 
   C   6    3.0000     1.7320     1.7321     1.7321     1.7320     0.0000 
   C   7    2.6457     1.0000     2.6458     2.6458     2.0000     1.0000 
   C   8    2.6458     2.6458     1.0000     2.0000     2.6458     1.0001 
   C   9    1.7320     1.7320     3.0000     3.4641     3.0000     1.7320 
   C  10    1.7321     3.0000     1.7320     3.0000     3.4641     1.7321 
   C  11    1.0000     2.6457     2.6458     3.6056     3.6055     2.0000 
   C  12    4.0000     2.0000     2.0000     1.0001     1.0000     1.0000 
   H  13    1.8396     1.8397     3.6200     4.0130     3.3533     2.2900 
   H  14    1.8397     3.6200     1.8397     3.3533     4.0130     2.2901 
   H  15    5.1927     3.3533     2.2901     0.6200     1.8397     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7320     1.7321     1.0000     1.0001     0.0000 
   C  12    1.7320     1.7321     2.6457     2.6458     3.0000     0.0000 
   H  13    1.4158     2.6200     0.6200     2.2901     1.4157     3.1407 
   H  14    2.6200     1.4158     2.2901     0.6200     1.4158     3.1408 
   H  15    3.1408     2.6200     4.0131     3.6200     4.2101     1.4158 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    4.5380     3.9665     0.0000 



ATOMIC CHARGES
  Br   1   -0.0501112341
   F   2   -0.2045028604
   F   3   -0.2045028604
   O   4   -0.4769983487
   O   5   -0.2449272912
   C   6    0.1289631586
   C   7    0.1411833226
   C   8    0.1411833226
   C   9   -0.0114736318
   C  10   -0.0114736318
   C  11    0.0233473598
   C  12    0.3424196565
   H  13    0.0657413196
   H  14    0.0657413196
   H  15    0.2954103991


BOND ANGLES
  12    4   15   C2   O3   HO    119.998
   7    6    8  Car  Car  Car    120.001
   7    6   12  Car  Car   C2    120.001
   8    6   12  Car  Car   C2    119.998
   2    7    6    F  Car  Car    119.999
   2    7    9    F  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   3    8    6    F  Car  Car    120.001
   3    8   10    F  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   7    9   11  Car  Car  Car    120.001
   7    9   13  Car  Car   HC    120.002
  11    9   13  Car  Car   HC    119.998
   8   10   11  Car  Car  Car    119.998
   8   10   14  Car  Car   HC    120.002
  11   10   14  Car  Car   HC    120.000
   1   11    9   Br  Car  Car    120.001
   1   11   10   Br  Car  Car    119.998
   9   11   10  Car  Car  Car    120.001
   4   12    5   O3   C2   O2    120.001
   4   12    6   O3   C2  Car    119.998
   5   12    6   O2   C2  Car    120.001


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