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4-Bromo-2,6-difluorobenzyl alcohol
4-Bromo-2,6-difluorobenzyl alcohol ID: API-25969
CAS:162744-59-4
Supplier:APIchem

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SMILES:Brc1cc(F)c(CO)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    4.5826     3.0000     1.7320     0.0000 
   C   5    3.0000     1.7320     1.7321     1.7321     0.0000 
   C   6    4.0000     2.0000     2.0000     1.0001     1.0000     0.0000 
   C   7    2.6457     1.0000     2.6458     2.6458     1.0000     1.7320 
   C   8    2.6458     2.6458     1.0000     2.0000     1.0001     1.7321 
   C   9    1.7320     1.7320     3.0000     3.4641     1.7320     2.6457 
   C  10    1.7321     3.0000     1.7320     3.0000     1.7321     2.6458 
   C  11    1.0000     2.6457     2.6458     3.6056     2.0000     3.0000 
   H  12    4.5875     2.1943     2.5068     1.0813     1.5967     0.6200 
   H  13    3.9399     1.4332     2.5068     1.5968     1.0812     0.6199 
   H  14    1.8396     1.8397     3.6200     4.0130     2.2900     3.1407 
   H  15    1.8397     3.6200     1.8397     3.3533     2.2901     3.1408 
   H  16    5.1927     3.3533     2.2901     0.6200     2.2901     1.4158 

              C   7      C   8      C   9      C  10      C  11      H  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 
   H  12    2.1829     2.3451     3.1512     3.2657     3.5889     0.0000 
   H  13    1.4155     2.0295     2.4059     2.8113     2.9560     0.7971 
   H  14    1.4158     2.6200     0.6200     2.2901     1.4157     3.5955 
   H  15    2.6200     1.4158     2.2901     0.6200     1.4158     3.7574 
   H  16    3.1408     2.6200     4.0131     3.6200     4.2101     1.2046 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    2.8161     0.0000 
   H  15    3.3700     2.8059     0.0000 
   H  16    1.9203     4.5380     3.9665     0.0000 



ATOMIC CHARGES
  Br   1   -0.0501115076
   F   2   -0.2049963958
   F   3   -0.2049963958
   O   4   -0.3902304090
   C   5    0.0481155412
   C   6    0.0746514193
   C   7    0.1325247552
   C   8    0.1325247552
   C   9   -0.0119481083
   C  10   -0.0119481083
   C  11    0.0233233179
   H  12    0.0608913498
   H  13    0.0608913498
   H  14    0.0657292232
   H  15    0.0657292232
   H  16    0.2098499900


BOND ANGLES
   6    4   16   C3   O3   HO    119.998
   6    5    7   C3  Car  Car    120.001
   6    5    8   C3  Car  Car    119.998
   7    5    8  Car  Car  Car    120.001
   4    6    5   O3   C3  Car    119.998
   4    6   12   O3   C3   HC     79.998
   4    6   13   O3   C3   HC    160.007
   5    6   12  Car   C3   HC    160.004
   5    6   13  Car   C3   HC     79.995
  12    6   13   HC   C3   HC     80.009
   2    7    5    F  Car  Car    119.999
   2    7    9    F  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   3    8    5    F  Car  Car    120.001
   3    8   10    F  Car  Car    120.001
   5    8   10  Car  Car  Car    119.998
   7    9   11  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    120.002
  11    9   14  Car  Car   HC    119.998
   8   10   11  Car  Car  Car    119.998
   8   10   15  Car  Car   HC    120.002
  11   10   15  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


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