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4-Bromobenzyl alcohol
4-Bromobenzyl alcohol ID: API-42698
CAS:873-75-6
Supplier:APIchem

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SMILES:Brc1ccc(CO)cc1	ChemMol.com
FORMULA: C7H7BrO
MASS: 187.0339
EXACT MASS: 185.9680268
INTERATOMIC DISTANCES

             Br   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.5826     0.0000 
   C   3    3.0000     1.7320     0.0000 
   C   4    4.0000     1.0000     1.0000     0.0000 
   C   5    2.6457     2.6457     1.0000     1.7320     0.0000 
   C   6    2.6457     2.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    1.7320     3.4641     1.7320     2.6457     1.0000     2.0000 
   C   8    1.7320     3.0000     1.7320     2.6457     2.0000     1.0000 
   C   9    1.0000     3.6055     2.0000     3.0000     1.7320     1.7320 
   H  10    4.5875     1.0812     1.5967     0.6200     2.1829     2.3451 
   H  11    3.9399     1.5968     1.0812     0.6200     1.4155     2.0295 
   H  12    3.1407     2.8291     1.4157     1.8396     0.6200     2.2900 
   H  13    3.1408     1.7733     1.4158     1.8397     2.2901     0.6201 
   H  14    1.8396     4.0130     2.2900     3.1407     1.4158     2.6199 
   H  15    1.8397     3.3533     2.2901     3.1408     2.6200     1.4158 
   H  16    5.1927     0.6200     2.2901     1.4158     3.1407     2.6200 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   H  10    3.1512     3.2657     3.5889     0.0000 
   H  11    2.4059     2.8113     2.9561     0.7971     0.0000 
   H  12    1.4158     2.6199     2.2900     2.1355     1.3413     0.0000 
   H  13    2.6200     1.4158     2.2901     2.3980     2.2860     2.8059 
   H  14    0.6200     2.2900     1.4157     3.5955     2.8161     1.6200 
   H  15    2.2901     0.6201     1.4158     3.7574     3.3700     3.2400 
   H  16    4.0130     3.6200     4.2100     1.2045     1.9203     3.2379 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    2.3716     4.5379     3.9665     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502910128
   O   2   -0.3904163525
   C   3   -0.0221207950
   C   4    0.0692333499
   C   5   -0.0553540048
   C   6   -0.0553540048
   C   7   -0.0474297676
   C   8   -0.0474297676
   C   9    0.0178987658
   H  10    0.0607101879
   H  11    0.0607101879
   H  12    0.0621338071
   H  13    0.0621338071
   H  14    0.0628642917
   H  15    0.0628642917
   H  16    0.2098470159


BOND ANGLES
   4    2   16   C3   O3   HO    120.001
   4    3    5   C3  Car  Car    120.001
   4    3    6   C3  Car  Car    120.001
   5    3    6  Car  Car  Car    119.999
   2    4    3   O3   C3  Car    120.001
   2    4   10   O3   C3   HC     79.995
   2    4   11   O3   C3   HC    160.002
   3    4   10  Car   C3   HC    160.004
   3    4   11  Car   C3   HC     79.997
  10    4   11   HC   C3   HC     80.007
   3    5    7  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    119.998
   7    5   12  Car  Car   HC    120.002
   3    6    8  Car  Car  Car    120.001
   3    6   13  Car  Car   HC    120.002
   8    6   13  Car  Car   HC    119.997
   5    7    9  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    120.002
   9    7   14  Car  Car   HC    119.998
   6    8    9  Car  Car  Car    120.001
   6    8   15  Car  Car   HC    119.997
   9    8   15  Car  Car   HC    120.002
   1    9    7   Br  Car  Car    120.001
   1    9    8   Br  Car  Car    120.001
   7    9    8  Car  Car  Car    119.999


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