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1-(bromomethyl)-2-(difluoromethoxy)benzene
1-(bromomethyl)-2-(difluoromethoxy)benzene ID: AN-35649
CAS:85684-64-6
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCc1c(OC(F)F)cccc1	2736998
FORMULA: C8H7BrF2O
MASS: 237.0414
EXACT MASS: 235.9648333
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    4.5826     0.0000 
   F   3    4.5826     1.7320     0.0000 
   O   4    3.0000     1.7320     1.7320     0.0000 
   C   5    1.7320     3.4641     3.0000     1.7321     0.0000 
   C   6    2.6458     2.6457     2.0000     1.0000     1.0001     0.0000 
   C   7    2.0000     4.3589     3.6056     2.6458     1.0000     1.7321 
   C   8    3.4641     3.0000     1.7320     1.7320     1.7321     1.0000 
   C   9    1.0000     3.6056     3.6055     2.0000     1.0000     1.7321 
   C  10    3.0000     4.5826     3.4641     3.0000     1.7321     2.0000 
   C  11    3.6055     4.0000     2.6457     2.6457     2.0000     1.7320 
   C  12    4.0000     1.0000     1.0000     1.0000     2.6458     1.7320 
   H  13    1.7732     4.8708     4.2100     3.1408     1.4158     2.2901 
   H  14    4.0130     2.7431     1.2347     1.8396     2.2901     1.4157 
   H  15    1.5968     2.9898     3.1101     1.4332     1.0812     1.4155 
   H  16    1.0812     3.6167     3.8981     2.1944     1.5967     2.1829 
   H  17    3.3533     5.1927     4.0130     3.6200     2.2901     2.6200 
   H  18    4.2100     4.3433     2.8292     3.1407     2.6200     2.2900 
   H  19    3.7289     1.6200     0.8743     0.8743     2.2146     1.2346 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.7320     2.6458     0.0000 
   C  10    1.0001     1.7320     2.6458     0.0000 
   C  11    1.7321     1.0000     3.0000     1.0000     0.0000 
   C  12    3.4641     2.0000     3.0000     3.6055     3.0000     0.0000 
   H  13    0.6200     2.6200     1.8397     1.4158     2.2901     4.0130 
   H  14    2.6200     0.6200     3.1408     2.2900     1.4158     1.7732 
   H  15    2.0295     2.4059     0.6200     2.8113     2.9560     2.4267 
   H  16    2.3450     3.1512     0.6199     3.2657     3.5888     3.1671 
   H  17    1.4158     2.2901     3.1408     0.6200     1.4158     4.2100 
   H  18    2.2901     1.4158     3.6200     1.4157     0.6200     3.3533 
   H  19    2.9436     1.3800     2.7431     3.0074     2.3800     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    2.2860     2.8160     0.0000 
   H  16    2.3980     3.5955     0.7971     0.0000 
   H  17    1.6200     2.8059     3.3700     3.7574     0.0000 
   H  18    2.8059     1.6200     3.5649     4.2079     1.6199     0.0000 
   H  19    3.5192     1.1971     2.2365     3.0239     3.6055     2.7431 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
  Br   1   -0.0866090808
   F   2   -0.1662905265
   F   3   -0.1662905265
   O   4   -0.4339447494
   C   5    0.0048689844
   C   6    0.1308059521
   C   7   -0.0543048825
   C   8   -0.0194294000
   C   9    0.0318830119
   C  10   -0.0612522563
   C  11   -0.0582841076
   C  12    0.3892726401
   H  13    0.0621673851
   H  14    0.0654121940
   H  15    0.0431817189
   H  16    0.0431817189
   H  17    0.0617695377
   H  18    0.0618710260
   H  19    0.1519913606


BOND ANGLES
   6    4   12  Car   O3   C3    120.001
   6    5    7  Car  Car  Car    119.998
   6    5    9  Car  Car   C3    120.001
   7    5    9  Car  Car   C3    120.001
   4    6    5   O3  Car  Car    119.998
   4    6    8   O3  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   5    7   10  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.002
  10    7   13  Car  Car   HC    120.000
   6    8   11  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    119.998
  11    8   14  Car  Car   HC    120.002
   1    9    5   Br   C3  Car    119.999
   1    9   15   Br   C3   HC    160.009
   1    9   16   Br   C3   HC     80.000
   5    9   15  Car   C3   HC     79.993
   5    9   16  Car   C3   HC    160.002
  15    9   16   HC   C3   HC     80.009
   7   10   11  Car  Car  Car    120.001
   7   10   17  Car  Car   HC    119.998
  11   10   17  Car  Car   HC    120.001
   8   11   10  Car  Car  Car    120.001
   8   11   18  Car  Car   HC    120.002
  10   11   18  Car  Car   HC    119.998
   2   12    3    F   C3    F    120.001
   2   12    4    F   C3   O3    120.001
   2   12   19    F   C3   HC    179.974
   3   12    4    F   C3   O3    119.999
   3   12   19    F   C3   HC     59.999
   4   12   19   O3   C3   HC     59.999


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