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4-BROMOPHENYL ISOCYANATE
4-BROMOPHENYL ISOCYANATE
ID: BP-12091
CAS:2493-02-9
Supplier:BroadPharm

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SMILES:C(=Nc1ccc(Br)cc1)=O	
FORMULA: C7H4BrNO
MASS: 198.0168
EXACT MASS: 196.9476258
INTERATOMIC DISTANCES

              C   1      N   2      O   3      C   4      C   5     Br   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.4150     0.0000 
   O   3    1.4109     2.8259     0.0000 
   C   4    2.3440     1.4552     3.5846     0.0000 
   C   5    4.9919     4.3234     5.9261     2.8684     0.0000 
  Br   6    6.4046     5.7700     7.2603     4.3151     1.4469     0.0000 
   C   7    2.6785     2.5281     3.4561     1.4466     2.4808     3.8082 
   C   8    3.6645     2.4724     4.9711     1.4121     2.4790     3.7984 
   C   9    4.8190     3.8021     5.9961     2.4779     1.4201     2.4749 
   C  10    4.0985     3.8201     4.7944     2.4824     1.4413     2.5132 

              C   7      C   8      C   9      C  10
              --------------------------------------------
   C   7    0.0000 
   C   8    2.4715     0.0000 
   C   9    2.8593     1.4424     0.0000 
   C  10    1.4201     2.8550     2.4741     0.0000 



ATOMIC CHARGES
   C   1    0.2399656212
   N   2   -0.1666776860
   O   3   -0.2098523884
   C   4    0.0934523776
   C   5    0.0346639728
  Br   6   -0.0489976473
   C   7    0.0204571543
   C   8    0.0204571543
   C   9    0.0082657208
   C  10    0.0082657208


BOND ANGLES
   2    1    3   N2   C1   O2    179.974
   1    2    4   C1   N2  Car    109.493
   2    4    7   N2  Car  Car    121.201
   2    4    8   N2  Car  Car    119.141
   7    4    8  Car  Car  Car    119.658
   6    5    9   Br  Car  Car    119.361
   9    5   10  Car  Car  Car    119.683
   6    5   10   Br  Car  Car    120.956
   4    7   10  Car  Car  Car    119.981
   4    8    9  Car  Car  Car    120.466
   5    9    8  Car  Car  Car    119.995
   5   10    7  Car  Car  Car    120.217


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