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4-bromo-2-methoxy-6-methyl-phenol
4-bromo-2-methoxy-6-methyl-phenol ID: AN-35622
CAS:86232-54-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc(c(O)c(OC)c1)C	11252922
FORMULA: C8H9BrO2
MASS: 217.0599
EXACT MASS: 215.9785915
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.4641     0.0000 
   O   3    4.0000     2.0000     0.0000 
   C   4    2.6457     2.6458     1.7320     0.0000 
   C   5    3.0000     1.7321     1.0000     1.0000     0.0000 
   C   6    2.6458     1.0000     1.7321     1.7321     1.0001     0.0000 
   C   7    1.7320     3.0000     2.6457     1.0000     1.7320     2.0000 
   C   8    1.7321     1.7320     2.6458     2.0000     1.7321     1.0000 
   C   9    1.0000     2.6458     3.0000     1.7320     2.0000     1.7321 
   C  10    3.4641     3.4641     2.0000     1.0000     1.7320     2.6458 
   C  11    3.6056     1.0000     3.0000     3.4641     2.6458     1.7320 
   H  12    1.8396     3.6200     3.1407     1.4158     2.2900     2.6200 
   H  13    1.8397     1.8397     3.1408     2.6200     2.2901     1.4158 
   H  14    3.1995     3.8121     2.5557     1.1766     2.1114     2.9083 
   H  15    4.0130     4.0131     2.3716     1.6200     2.2901     3.2380 
   H  16    3.8121     3.1995     1.4955     1.1766     1.5200     2.5121 
   H  17    4.3433     2.6200     0.6200     1.8397     1.4158     2.2901 
   H  18    4.2047     1.1766     3.0634     3.8121     2.9083     2.1114 
   H  19    3.8242     1.6199     3.6200     4.0130     3.2380     2.2900 
   H  20    3.0148     1.1766     3.0634     3.1995     2.5121     1.5200 

              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     1.0001     0.0000 
   C  10    1.7320     3.0000     2.6457     0.0000 
   C  11    3.6055     2.0000     3.0000     4.3589     0.0000 
   H  12    0.6200     2.2901     1.4157     1.8397     4.2100     0.0000 
   H  13    2.2901     0.6200     1.4158     3.6200     1.7732     2.8059 
   H  14    1.5200     3.0634     2.5121     0.6200     4.6402     1.4245 
   H  15    2.2901     3.6201     3.2380     0.6201     4.9340     2.2901 
   H  16    2.1114     3.0634     2.9083     0.6200     4.1517     2.3470 
   H  17    2.8292     3.1408     3.3533     1.7732     3.6200     3.2380 
   H  18    4.0750     2.5557     3.5505     4.6402     0.6200     4.6900 
   H  19    4.0601     2.3715     3.3533     4.9339     0.6200     4.6468 
   H  20    3.1879     1.4955     2.4825     4.1517     0.6200     3.7711 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.6727     0.0000 
   H  15    4.2400     0.8768     0.0000 
   H  16    3.6727     1.2399     0.8769     0.0000 
   H  17    3.6739     2.3825     2.0000     1.1752     0.0000 
   H  18    2.3825     4.9832     5.1843     4.3589     3.6727     0.0000 
   H  19    2.0000     5.1842     5.5188     4.7519     4.2400     0.8768 
   H  20    1.1752     4.3589     4.7520     4.0301     3.6727     1.2399 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0501618383
   O   2   -0.4914146800
   O   3   -0.5031139822
   C   4   -0.0043299137
   C   5    0.1614714341
   C   6    0.1625771334
   C   7   -0.0411493530
   C   8   -0.0023218056
   C   9    0.0218158375
   C  10   -0.0360998072
   C  11    0.0789628486
   H  12    0.0632342925
   H  13    0.0666307897
   H  14    0.0278689530
   H  15    0.0278689530
   H  16    0.0278689530
   H  17    0.2923058326
   H  18    0.0659954509
   H  19    0.0659954509
   H  20    0.0659954509


BOND ANGLES
   6    2   11  Car   O3   C3    119.999
   5    3   17  Car   O3   HO    120.002
   5    4    7  Car  Car  Car    120.001
   5    4   10  Car  Car   C3    119.999
   7    4   10  Car  Car   C3    120.001
   3    5    4   O3  Car  Car    120.001
   3    5    6   O3  Car  Car    119.998
   4    5    6  Car  Car  Car    120.001
   2    6    5   O3  Car  Car    120.001
   2    6    8   O3  Car  Car    120.001
   5    6    8  Car  Car  Car    119.998
   4    7    9  Car  Car  Car    120.001
   4    7   12  Car  Car   HC    120.002
   9    7   12  Car  Car   HC    119.998
   6    8    9  Car  Car  Car    119.998
   6    8   13  Car  Car   HC    120.002
   9    8   13  Car  Car   HC    120.000
   1    9    7   Br  Car  Car    120.001
   1    9    8   Br  Car  Car    119.998
   7    9    8  Car  Car  Car    120.001
   4   10   14  Car   C3   HC     90.001
   4   10   15  Car   C3   HC    179.974
   4   10   16  Car   C3   HC     89.999
  14   10   15   HC   C3   HC     89.995
  14   10   16   HC   C3   HC    179.974
  15   10   16   HC   C3   HC     90.005
   2   11   18   O3   C3   HC     90.001
   2   11   19   O3   C3   HC    179.974
   2   11   20   O3   C3   HC     89.999
  18   11   19   HC   C3   HC     90.000
  18   11   20   HC   C3   HC    179.974
  19   11   20   HC   C3   HC     90.000


TORSION ANGLES
  11    2    6    5    179.974
  11    2    6    8      0.026
   6    2   11   18    179.974
   6    2   11   19      0.026
   6    2   11   20      0.026
  17    3    5    4      0.026
  17    3    5    6    179.974
   7    4    5    3    179.974
   7    4    5    6      0.026
  10    4    5    3      0.026
  10    4    5    6    179.974
   5    4    7    9      0.026
   5    4    7   12    179.974
  10    4    7    9    179.974
  10    4    7   12      0.026
   5    4   10   14    179.974
   5    4   10   15    179.974
   5    4   10   16      0.026
   7    4   10   14      0.026
   7    4   10   15      0.026
   7    4   10   16    179.974
   3    5    6    2      0.026
   3    5    6    8    179.974
   4    5    6    2    179.974
   4    5    6    8      0.026
   2    6    8    9    179.974
   2    6    8   13      0.026
   5    6    8    9      0.026
   5    6    8   13    179.974
   4    7    9    1    179.974
   4    7    9    8      0.026
  12    7    9    1      0.026
  12    7    9    8    179.974
   6    8    9    1    179.974
   6    8    9    7      0.026
  13    8    9    1      0.026
  13    8    9    7    179.974