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3-Bromo-2,4,5-trifluorobenzoic acid
3-Bromo-2,4,5-trifluorobenzoic acid ID: API-28757
CAS:104222-42-6
Supplier:APIchem

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SMILES:Brc1c(F)c(cc(F)c1F)C(=O)O	ChemMol.com
FORMULA: C7H2BrF3O2
MASS: 254.9888
EXACT MASS: 253.9190260
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      F   4      O   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    2.0000     0.0000 
   F   3    3.4641     4.0000     0.0000 
   F   4    2.0000     3.4641     2.0000     0.0000 
   O   5    4.3589     3.0000     3.6055     4.5826     0.0000 
   O   6    3.6055     1.7320     4.3589     4.5826     1.7321     0.0000 
   C   7    2.6457     1.7320     2.6458     3.0000     1.7321     1.7320 
   C   8    1.7320     1.0000     3.0000     2.6457     2.6458     2.0000 
   C   9    3.0000     2.6458     1.7320     2.6458     2.0000     2.6458 
   C  10    1.0000     1.7320     2.6458     1.7320     3.4641     3.0000 
   C  11    2.6458     3.0000     1.0000     1.7321     3.0000     3.4641 
   C  12    1.7320     2.6457     1.7321     1.0000     3.6056     3.6055 
   C  13    3.4641     2.0000     3.4641     4.0000     1.0001     1.0000 
   H  14    3.6200     3.1408     1.8397     3.1408     1.7732     2.8292 
   H  15    4.8708     3.3533     4.2100     5.1927     0.6200     1.8397 

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

              C  13      H  14      H  15
              ---------------------------------
   C  13    0.0000 
   H  14    1.8397     0.0000 
   H  15    1.4158     2.3716     0.0000 



ATOMIC CHARGES
  Br   1   -0.0442347428
   F   2   -0.2033768481
   F   3   -0.2024204206
   F   4   -0.2012205541
   O   5   -0.4770605563
   O   6   -0.2450276972
   C   7    0.0978845502
   C   8    0.1541725629
   C   9   -0.0067546721
   C  10    0.0917633278
   C  11    0.1604582271
   C  12    0.1750743096
   C  13    0.3397265599
   H  14    0.0656066768
   H  15    0.2954092769


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


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