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4-bromobenzo[d]oxazole
4-bromobenzo[d]oxazole
ID: Cs00325
CAS:217326-65-3
Supplier:Clousem

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SMILES:c1ccc2c(c1Br)nco2	
FORMULA: C7H4BrNO
MASS: 198.0168
EXACT MASS: 196.9476258
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   C   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   O   7    4.5468     4.1134     2.7826     1.5230     2.4643     3.9050 
   C   8    5.0395     5.0395     3.9666     2.4643     2.4643     3.9666 
   N   9    4.1134     4.5468     3.9051     2.4643     1.5231     2.7826 
  Br  10    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 

              O   7      C   8      N   9     Br  10
              --------------------------------------------
   O   7    0.0000 
   C   8    1.5230     0.0000 
   N   9    2.4643     1.5231     0.0000 
  Br  10    5.0952     4.7638     3.3089     0.0000 



ATOMIC CHARGES
   C   1    0.0084123267
   C   2    0.0037386855
   C   3    0.0391575719
   C   4    0.1653718113
   C   5    0.1251478180
   C   6    0.0552797293
   O   7   -0.4311514329
   C   8    0.2851155110
   N   9   -0.2037441288
  Br  10   -0.0473278921


BOND ANGLES
   2    1    6  Car  Car  Car    119.999
   1    2    3  Car  Car  Car    119.999
   2    3    4  Car  Car  Car    120.000
   3    4    5  Car  Car  Car    120.001
   3    4    7  Car  Car   O2    132.001
   5    4    7  Car  Car   O2    107.998
   4    5    6  Car  Car  Car    120.001
   4    5    9  Car  Car  Nar    108.002
   6    5    9  Car  Car  Nar    131.997
   1    6    5  Car  Car  Car    120.000
   5    6   10  Car  Car   Br    120.001
   1    6   10  Car  Car   Br    119.999
   4    7    8  Car   O2  Car    108.002
   7    8    9   O2  Car  Nar    108.001
   5    9    8  Car  Nar  Car    107.997


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