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3-Bromo-2-fluoronitrobenzene
3-Bromo-2-fluoronitrobenzene ID: API-34606
CAS:58534-94-4
Supplier:APIchem

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SMILES:Brc1c(F)c([N+](=O)[O-])ccc1	ChemMol.com
FORMULA: C6H3BrFNO2
MASS: 219.9959
EXACT MASS: 218.9331186
INTERATOMIC DISTANCES

             Br   1      F   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    2.0000     0.0000 
   O   3    4.3589     3.0000     0.0000 
   O   4    3.6055     1.7320     1.7321     0.0000 
   N   5    3.4641     2.0000     1.0001     1.0000     0.0000 
   C   6    2.6457     1.7320     1.7321     1.7320     1.0000     0.0000 
   C   7    1.7320     1.0000     2.6458     2.0000     1.7320     1.0000 
   C   8    3.0000     2.6458     2.0000     2.6458     1.7321     1.0001 
   C   9    1.0000     1.7320     3.4641     3.0000     2.6457     1.7320 
   C  10    2.6458     3.0000     3.0000     3.4641     2.6458     1.7321 
   C  11    1.7320     2.6457     3.6056     3.6055     3.0000     2.0000 
   H  12    3.6200     3.1408     1.7732     2.8292     1.8397     1.4158 
   H  13    3.1408     3.6200     3.3533     4.0130     3.1408     2.2901 
   H  14    1.8396     3.1407     4.2101     4.2100     3.6200     2.6200 

              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    2.2901     0.6200     2.6200     1.4158     2.2901     0.0000 
   H  13    2.6200     1.4158     2.2901     0.6200     1.4158     1.6200 
   H  14    2.2901     2.2901     1.4158     1.4158     0.6200     2.8059 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0471014164
   F   2   -0.1972007399
   O   3   -0.5759635523
   O   4    0.0415360218
   N   5    0.0826342225
   C   6    0.3090046594
   C   7    0.2137691590
   C   8    0.0186541024
   C   9    0.0597722483
   C  10   -0.0541212729
   C  11   -0.0445499602
   H  12    0.0686156437
   H  13    0.0620021228
   H  14    0.0629487619


BOND ANGLES
   3    5    4   O-  Ntr   O2    120.001
   3    5    6   O-  Ntr  Car    119.998
   4    5    6   O2  Ntr  Car    120.001
   5    6    7  Ntr  Car  Car    120.001
   5    6    8  Ntr  Car  Car    119.998
   7    6    8  Car  Car  Car    120.001
   2    7    6    F  Car  Car    119.999
   2    7    9    F  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   6    8   10  Car  Car  Car    119.998
   6    8   12  Car  Car   HC    120.000
  10    8   12  Car  Car   HC    120.002
   1    9    7   Br  Car  Car    120.001
   1    9   11   Br  Car  Car    119.999
   7    9   11  Car  Car  Car    120.001
   8   10   11  Car  Car  Car    119.998
   8   10   13  Car  Car   HC    120.002
  11   10   13  Car  Car   HC    120.000
   9   11   10  Car  Car  Car    120.001
   9   11   14  Car  Car   HC    120.001
  10   11   14  Car  Car   HC    119.998


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