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3-Bromoanisole
3-Bromoanisole ID: API-45662
CAS:2398-37-0
Supplier:APIchem

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SMILES:Brc1cc(OC)ccc1	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    3.4641     0.0000 
   C   3    2.6457     1.0000     0.0000 
   C   4    1.7320     1.7320     1.0000     0.0000 
   C   5    3.0000     1.7321     1.0001     1.7321     0.0000 
   C   6    1.0000     2.6457     1.7320     1.0000     2.0000     0.0000 
   C   7    2.6458     2.6458     1.7321     2.0000     1.0000     1.7321 
   C   8    1.7320     3.0000     2.0000     1.7320     1.7321     1.0000 
   C   9    4.3589     1.0001     1.7321     2.6458     2.0000     3.4641 
   H  10    1.8397     1.8396     1.4157     0.6200     2.2901     1.4158 
   H  11    3.6200     1.8397     1.4158     2.2901     0.6200     2.6200 
   H  12    3.1408     3.1408     2.2901     2.6200     1.4158     2.2901 
   H  13    1.8396     3.6200     2.6200     2.2901     2.2901     1.4158 
   H  14    4.1517     1.1767     1.5201     2.5121     1.4956     3.1995 
   H  15    4.9340     1.6200     2.2901     3.2380     2.3716     4.0130 
   H  16    4.6403     1.1766     2.1114     2.9083     2.5558     3.8121 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    3.0000     3.6056     0.0000 
   H  10    2.6200     2.2900     2.8292     0.0000 
   H  11    1.4158     2.2901     1.7732     2.8059     0.0000 
   H  12    0.6200     1.4158     3.3533     3.2400     1.6200     0.0000 
   H  13    1.4158     0.6200     4.2101     2.8059     2.8059     1.6200 
   H  14    2.4825     3.1880     0.6200     2.8250     1.1752     2.7824 
   H  15    3.3533     4.0601     0.6200     3.4457     2.0000     3.6200 
   H  16    3.5505     4.0750     0.6200     2.9659     2.3825     3.9390 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.7712     0.0000 
   H  15    4.6469     0.8768     0.0000 
   H  16    4.6900     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Br   1   -0.0501734436
   O   2   -0.4950764924
   C   3    0.1211438816
   C   4   -0.0059851800
   C   5   -0.0198873920
   C   6    0.0213345911
   C   7   -0.0572615511
   C   8   -0.0475317669
   C   9    0.0787868013
   H  10    0.0665088070
   H  11    0.0654009301
   H  12    0.0619034657
   H  13    0.0628578896
   H  14    0.0659931532
   H  15    0.0659931532
   H  16    0.0659931532


BOND ANGLES
   3    2    9  Car   O3   C3    119.998
   2    3    4   O3  Car  Car    120.001
   2    3    5   O3  Car  Car    119.998
   4    3    5  Car  Car  Car    120.001
   3    4    6  Car  Car  Car    120.001
   3    4   10  Car  Car   HC    119.998
   6    4   10  Car  Car   HC    120.002
   3    5    7  Car  Car  Car    119.998
   3    5   11  Car  Car   HC    120.000
   7    5   11  Car  Car   HC    120.002
   1    6    4   Br  Car  Car    120.001
   1    6    8   Br  Car  Car    119.999
   4    6    8  Car  Car  Car    120.001
   5    7    8  Car  Car  Car    119.998
   5    7   12  Car  Car   HC    120.002
   8    7   12  Car  Car   HC    120.000
   6    8    7  Car  Car  Car    120.001
   6    8   13  Car  Car   HC    120.001
   7    8   13  Car  Car   HC    119.998
   2    9   14   O3   C3   HC     90.004
   2    9   15   O3   C3   HC    179.974
   2    9   16   O3   C3   HC     89.996
  14    9   15   HC   C3   HC     90.000
  14    9   16   HC   C3   HC    179.974
  15    9   16   HC   C3   HC     90.000


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