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4-bromo-5-fluoro-2-methyl-benzaldehyde
4-bromo-5-fluoro-2-methyl-benzaldehyde ID: AN-14076
CAS:861928-26-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc(c(cc1F)C=O)C	12187217
FORMULA: C8H6BrFO
MASS: 217.0350
EXACT MASS: 215.9586050
INTERATOMIC DISTANCES

             Br   1      F   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    2.0000     0.0000 
   O   3    4.5826     3.6055     0.0000 
   C   4    2.6457     3.0000     2.6458     0.0000 
   C   5    3.0000     2.6458     1.7321     1.0000     0.0000 
   C   6    1.7320     2.6458     3.4641     1.0000     1.7320     0.0000 
   C   7    2.6458     1.7320     2.0000     1.7321     1.0001     2.0000 
   C   8    3.4641     4.0000     3.0000     1.0000     1.7320     1.7320 
   C   9    1.0000     1.7321     3.6056     1.7320     2.0000     1.0000 
   C  10    1.7321     1.0000     3.0000     2.0000     1.7321     1.7321 
   C  11    4.0000     3.4641     1.0001     1.7320     1.0000     2.6457 
   H  12    1.8396     3.1408     4.0130     1.4158     2.2900     0.6200 
   H  13    3.1408     1.8397     1.7732     2.2901     1.4158     2.6200 
   H  14    3.8121     4.0477     2.4825     1.1766     1.5200     2.1114 
   H  15    4.0130     4.6200     3.3533     1.6199     2.2900     2.2900 
   H  16    3.1995     4.0478     3.5505     1.1766     2.1114     1.5200 
   H  17    4.3433     4.0130     1.4158     1.8397     1.4158     2.8292 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.6458     0.0000 
   C   9    1.7321     2.6457     0.0000 
   C  10    1.0000     3.0000     1.0001     0.0000 
   C  11    1.7321     2.0000     3.0000     2.6458     0.0000 
   H  12    2.6200     1.8397     1.4157     2.2901     3.1407     0.0000 
   H  13    0.6200     3.1408     2.2901     1.4158     1.8397     3.2400 
   H  14    2.5121     0.6200     2.9083     3.0634     1.4955     2.3470 
   H  15    3.2380     0.6200     3.2379     3.6200     2.3715     2.2901 
   H  16    2.9083     0.6200     2.5121     3.0634     2.5557     1.4245 
   H  17    2.2901     1.7732     3.3533     3.1408     0.6200     3.2380 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.9170     0.0000 
   H  15    3.7058     0.8768     0.0000 
   H  16    3.4624     1.2399     0.8768     0.0000 
   H  17    2.4522     1.1752     2.0000     2.3825     0.0000 



ATOMIC CHARGES
  Br   1   -0.0473260042
   F   2   -0.2043112765
   O   3   -0.2956897883
   C   4   -0.0390389943
   C   5    0.0198606523
   C   6   -0.0414124918
   C   7   -0.0148922482
   C   8   -0.0390173978
   C   9    0.0532994647
   C  10    0.1379558960
   C  11    0.1505377837
   H  12    0.0632251846
   H  13    0.0653428854
   H  14    0.0277727924
   H  15    0.0277727924
   H  16    0.0277727924
   H  17    0.1081479570


BOND ANGLES
   5    4    6  Car  Car  Car    120.001
   5    4    8  Car  Car   C3    119.999
   6    4    8  Car  Car   C3    120.001
   4    5    7  Car  Car  Car    120.001
   4    5   11  Car  Car   C2    120.001
   7    5   11  Car  Car   C2    119.998
   4    6    9  Car  Car  Car    120.001
   4    6   12  Car  Car   HC    120.002
   9    6   12  Car  Car   HC    119.998
   5    7   10  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
  10    7   13  Car  Car   HC    120.002
   4    8   14  Car   C3   HC     89.999
   4    8   15  Car   C3   HC    179.974
   4    8   16  Car   C3   HC     90.001
  14    8   15   HC   C3   HC     90.000
  14    8   16   HC   C3   HC    179.974
  15    8   16   HC   C3   HC     90.000
   1    9    6   Br  Car  Car    120.001
   1    9   10   Br  Car  Car    119.998
   6    9   10  Car  Car  Car    120.001
   2   10    7    F  Car  Car    120.001
   2   10    9    F  Car  Car    120.001
   7   10    9  Car  Car  Car    119.998
   3   11    5   O2   C2  Car    119.998
   3   11   17   O2   C2   HC    120.000
   5   11   17  Car   C2   HC    120.002


TORSION ANGLES
   6    4    5    7      0.026
   6    4    5   11    179.974
   8    4    5    7    179.974
   8    4    5   11      0.026
   5    4    6    9      0.026
   5    4    6   12    179.974
   8    4    6    9    179.974
   8    4    6   12      0.026
   5    4    8   14      0.026
   5    4    8   15      0.026
   5    4    8   16    179.974
   6    4    8   14    179.974
   6    4    8   15    179.974
   6    4    8   16      0.026
   4    5    7   10      0.026
   4    5    7   13    179.974
  11    5    7   10    179.974
  11    5    7   13      0.026
   4    5   11    3    179.974
   4    5   11   17      0.026
   7    5   11    3      0.026
   7    5   11   17    179.974
   4    6    9    1    179.974
   4    6    9   10      0.026
  12    6    9    1      0.026
  12    6    9   10    179.974
   5    7   10    2    179.974
   5    7   10    9      0.026
  13    7   10    2      0.026
  13    7   10    9    179.974
   1    9   10    2      0.026
   1    9   10    7    179.974
   6    9   10    2    179.974
   6    9   10    7      0.026