Sign In Join Free

Products Information

4-bromo-3-nitro-phenol
4-bromo-3-nitro-phenol ID: AN-36679
CAS:78137-76-5
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Brc1c([N+](=O)[O-])cc(O)cc1	15817867
FORMULA: C6H4BrNO3
MASS: 218.0049
EXACT MASS: 216.9374550
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      O   4      N   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    3.0000     3.6055     0.0000 
   O   4    1.7320     4.3589     1.7321     0.0000 
   N   5    2.0000     3.4641     1.0001     1.0000     0.0000 
   C   6    1.7320     2.6458     1.7321     1.7320     1.0000     0.0000 
   C   7    2.6458     1.7320     2.0000     2.6458     1.7321     1.0001 
   C   8    1.0000     3.0000     2.6458     2.0000     1.7320     1.0000 
   C   9    3.0000     1.0000     3.0000     3.4641     2.6458     1.7321 
   C  10    1.7320     2.6458     3.4641     3.0000     2.6457     1.7320 
   C  11    2.6457     1.7321     3.6056     3.6055     3.0000     2.0000 
   H  12    3.1408     1.8397     1.7732     2.8292     1.8397     1.4158 
   H  13    1.8397     3.1408     4.0130     3.3533     3.1407     2.2900 
   H  14    3.1407     1.8397     4.2101     4.2100     3.6200     2.6200 
   H  15    4.3433     0.6200     4.2100     4.8708     4.0131     3.1408 

              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     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7320     1.0001     1.0000     0.0000 
   H  12    0.6200     2.2901     1.4158     2.6200     2.2901     0.0000 
   H  13    2.6200     1.4158     2.2901     0.6200     1.4157     3.2400 
   H  14    2.2901     2.2901     1.4158     1.4158     0.6200     2.8059 
   H  15    2.2901     3.3533     1.4158     2.8292     1.8397     2.4522 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.6199     0.0000 
   H  15    3.2380     1.7321     0.0000 



ATOMIC CHARGES
  Br   1   -0.0432887150
   O   2   -0.5065463007
   O   3   -0.5760093664
   O   4    0.0414785145
   N   5    0.0808747996
   C   6    0.2904149314
   C   7    0.0581290380
   C   8    0.0950260061
   C   9    0.1233689444
   C  10   -0.0377580878
   C  11   -0.0187018306
   H  12    0.0722609775
   H  13    0.0631832329
   H  14    0.0654322080
   H  15    0.2921356480


BOND ANGLES
   9    2   15  Car   O3   HO    120.001
   3    5    4   O-  Ntr   O2    120.001
   3    5    6   O-  Ntr  Car    119.998
   4    5    6   O2  Ntr  Car    120.001
   5    6    7  Ntr  Car  Car    119.998
   5    6    8  Ntr  Car  Car    120.001
   7    6    8  Car  Car  Car    120.001
   6    7    9  Car  Car  Car    119.998
   6    7   12  Car  Car   HC    120.000
   9    7   12  Car  Car   HC    120.002
   1    8    6   Br  Car  Car    119.999
   1    8   10   Br  Car  Car    120.001
   6    8   10  Car  Car  Car    120.001
   2    9    7   O3  Car  Car    120.001
   2    9   11   O3  Car  Car    120.001
   7    9   11  Car  Car  Car    119.998
   8   10   11  Car  Car  Car    120.001
   8   10   13  Car  Car   HC    120.002
  11   10   13  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   14  Car  Car   HC    119.998
  10   11   14  Car  Car   HC    120.001


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