Sign In Join Free

Products Information

2-Bromo-6-chloro-benzoic acid
2-Bromo-6-chloro-benzoic acid ID: B187171
CAS:93224-85-2
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

Get a quote


SMILES:c1ccc(c(c1Cl)C(=O)O)Br	
FORMULA: C7H4BrClO2
MASS: 235.4625
EXACT MASS: 233.9083190
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7440     0.0000 
   C   3    1.2872     0.7433     0.0000 
   C   4    1.4875     1.2896     0.7450     0.0000 
   C   5    1.2855     1.4882     1.2903     0.7472     0.0000 
   C   6    0.7407     1.2868     1.4863     1.2890     0.7419     0.0000 
  Cl   7    1.2830     1.9639     2.2280     1.9668     1.2840     0.7417 
  Br   8    2.2267     1.9647     1.2857     0.7392     1.2888     1.9649 
   C   9    1.9601     2.2275     1.9666     1.2881     0.7393     1.2825 
   O  10    2.5668     2.6767     2.2295     1.4845     1.2813     1.9591 
   O  11    2.2255     2.6794     2.5765     1.9694     1.2862     1.4849 

             Cl   7     Br   8      C   9      O  10      O  11
              -------------------------------------------------------
  Cl   7    0.0000 
  Br   8    2.5728     0.0000 
   C   9    1.4807     1.4904     0.0000 
   O  10    2.2208     1.2929     0.7401     0.0000 
   O  11    1.2841     2.2342     0.7438     1.2832     0.0000 



ATOMIC CHARGES
   C   1    0.0116375502
   C   2    0.0013760822
   C   3    0.0069599839
   C   4    0.0417529133
   C   5    0.0964986822
   C   6    0.0645049951
  Cl   7   -0.0820137424
  Br   8   -0.0487580918
   C   9    0.3890505552
   O  10   -0.2405044640
   O  11   -0.2405044640


BOND ANGLES
   2    1    6  Car  Car  Car    120.161
   1    2    3  Car  Car  Car    119.867
   2    3    4  Car  Car  Car    120.110
   3    4    5  Car  Car  Car    119.709
   5    4    8  Car  Car   Br    120.232
   3    4    8  Car  Car   Br    120.060
   4    5    6  Car  Car  Car    119.908
   4    5    9  Car  Car  Cac    120.123
   6    5    9  Car  Car  Cac    119.969
   1    6    5  Car  Car  Car    120.246
   5    6    7  Car  Car   Cl    119.879
   1    6    7  Car  Car   Cl    119.875
   5    9   10  Car  Cac O.co2    120.017
   5    9   11  Car  Cac O.co2    120.276
  10    9   11 O.co2  Cac O.co2    119.707


TORSION ANGLES
   3    4    5    6      0.026
   3    4    5    9    179.974
   8    4    5    6    179.974
   8    4    5    9      0.026
   1    2    3    4      0.026
   4    5    6    1      0.026
   4    5    6    7    179.974
   9    5    6    1    179.974
   9    5    6    7      0.026
   5    6    1    2      0.026
   7    6    1    2    179.974
   4    5    9   10      0.026
   4    5    9   11    179.974
   6    5    9   10    179.974
   6    5    9   11      0.026
   6    1    2    3      0.026
   2    3    4    5      0.026
   2    3    4    8    179.974